ContaminantDB: Zaldaride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:28:54 UTC

Update Date

2016-11-09 01:15:51 UTC

Accession Number

CHEM018725

Identification

Common Name

Zaldaride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
CGS 9343b	HMDB
CGS-9343b	HMDB
CGS 9343b Maleate	HMDB
Zaldaride maleate	HMDB
1,3-Dihydro-1-(1-((4-methyl-4H,6H-pyrrolo(1,2a)(4,1)-benzoxazepin-4-yl)methyl)-4-piperidinyl)-2H-benzimidazol-2-one	HMDB

Chemical Formula

C₂₆H₂₈N₄O₂

Average Molecular Mass

428.536 g/mol

Monoisotopic Mass

428.221 g/mol

CAS Registry Number

109826-26-8

IUPAC Name

1-[1-({7-methyl-8-oxa-2-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-7-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazol-2-ol

Traditional Name

1-[1-({7-methyl-8-oxa-2-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-7-yl}methyl)piperidin-4-yl]-1,3-benzodiazol-2-ol

SMILES

CC1(CN2CCC(CC2)N2C(O)=NC3=CC=CC=C23)OCC2=CC=CC=C2N2C=CC=C12

InChI Identifier

InChI=1S/C26H28N4O2/c1-26(24-11-6-14-29(24)22-9-4-2-7-19(22)17-32-26)18-28-15-12-20(13-16-28)30-23-10-5-3-8-21(23)27-25(30)31/h2-11,14,20H,12-13,15-18H2,1H3,(H,27,31)

InChI Key

HTGCJAAPDHZCHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Aralkylamine
N-substituted imidazole
Piperidine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.096 g/L	ALOGPS
logP	4.39	ALOGPS
logP	4.54	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.92 m³·mol⁻¹	ChemAxon
Polarizability	47.35 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r2-4981500000-1ed57823089094046638	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-f1e83505612b87ebae4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0370900000-23de19763a9500edcddd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-9740000000-97feca36022a29c148ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-6fc60a2349afda81675a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-005a-0818900000-b2419e7f751aa1b92d63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-2900000000-7f01cdf9b6b7b1ba43b0	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0259982

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

59318

ChEBI ID

Not Available

PubChem Compound ID

65909

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

Zaldaride (CHEM018725)

Structure for CHEM018725: Zaldaride