| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 07:18:26 UTC |
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| Update Date | 2016-11-09 01:16:14 UTC |
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| Accession Number | CHEM020661 |
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| Identification |
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| Common Name | LY335979 trihydrochloride |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C32H34Cl3F2N3O2 |
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| Average Molecular Mass | 636.990 g/mol |
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| Monoisotopic Mass | 635.168 g/mol |
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| CAS Registry Number | 167465-36-3 |
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| IUPAC Name | (2R)-1-{4-[(2R,4S)-3,3-difluorotetracyclo[10.4.0.0²,⁴.0⁵,¹⁰]hexadeca-1(16),5,7,9,12,14-hexaen-11-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol trihydrochloride |
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| Traditional Name | (2R)-1-{4-[(2R,4S)-3,3-difluorotetracyclo[10.4.0.0²,⁴.0⁵,¹⁰]hexadeca-1(16),5,7,9,12,14-hexaen-11-yl]piperazin-1-yl}-3-(quinolin-5-yloxy)propan-2-ol trihydrochloride |
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| SMILES | Cl.Cl.Cl.[H][C@](O)(COC1=CC=CC2=C1C=CC=N2)CN1CCN(CC1)[C@@]1([H])C2=CC=CC=C2[C@@]2([H])[C@@]([H])(C3=CC=CC=C13)C2(F)F |
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| InChI Identifier | InChI=1S/C32H31F2N3O2.3ClH/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27;;;/h1-14,21,29-31,38H,15-20H2;3*1H/t21-,29-,30+,31-;;;/m1.../s1 |
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| InChI Key | ZPFVQKPWGDRLHL-WITOOOCMSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Dibenzocycloheptenes |
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| Sub Class | Not Available |
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| Direct Parent | Dibenzocycloheptenes |
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| Alternative Parents | |
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| Substituents | - Dibenzocycloheptene
- Quinoline
- Alkyl aryl ether
- N-alkylpiperazine
- Aralkylamine
- 1,4-diazinane
- Piperazine
- Pyridine
- Heteroaromatic compound
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- 1,2-aminoalcohol
- Organoheterocyclic compound
- Azacycle
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Alcohol
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Alkyl halide
- Alkyl fluoride
- Organopnictogen compound
- Hydrochloride
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000009000-78e58c2865b6088be5b6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000009000-78e58c2865b6088be5b6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0000009000-78e58c2865b6088be5b6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000009000-2c0f948aa367bc69bc93 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000009000-2c0f948aa367bc69bc93 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0000009000-2c0f948aa367bc69bc93 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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