ContaminantDB: Minopafant

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:42:13 UTC

Update Date

2016-11-09 01:16:07 UTC

Accession Number

CHEM020018

Identification

Common Name

Minopafant

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Minopafant	Kegg
e 5880	Kegg
[(2R)-3-[(1-Ethylpyridin-1-ium-2-yl)methyl-(2-methoxybenzoyl)carbamoyl]oxy-2-methoxypropyl] 4-(octadecylcarbamoyloxy)piperidine-1-carboxylic acid;chloride	Generator
1-Ethyl-2-(N-(2-methoxy)benzoyl-N-(2-methoxy-3-(4-octadecylcarbamoyloxy)piperidinocarbonyloxypropyloxy)carbonyl)aminomethylpyridinium chloride	MeSH

Chemical Formula

C₄₆H₇₃ClN₄O₉

Average Molecular Mass

861.560 g/mol

Monoisotopic Mass

860.507 g/mol

CAS Registry Number

128420-61-1

IUPAC Name

1-ethyl-2-[(N-{[(2R)-2-methoxy-3-{4-[(octadecylcarboximidato)oxy]piperidine-1-carbonyloxy}propoxy]carbonyl}-1-(2-methoxyphenyl)formamido)methyl]pyridin-1-ium hydrochloride

Traditional Name

1-ethyl-2-[(N-{[(2R)-2-methoxy-3-{4-[(octadecylcarboximidato)oxy]piperidine-1-carbonyloxy}propoxy]carbonyl}-1-(2-methoxyphenyl)formamido)methyl]pyridin-1-ium hydrochloride

SMILES

Cl.[H][C@](COC(=O)N(CC1=CC=CC=[N+]1CC)C(=O)C1=CC=CC=C1OC)(COC(=O)N1CCC(CC1)OC([O-])=NCCCCCCCCCCCCCCCCCC)OC

InChI Identifier

InChI=1S/C46H72N4O9.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-47-44(52)59-39-29-33-49(34-30-39)45(53)57-36-40(55-3)37-58-46(54)50(35-38-26-23-25-32-48(38)6-2)43(51)41-27-21-22-28-42(41)56-4;/h21-23,25-28,32,39-40H,5-20,24,29-31,33-37H2,1-4H3;1H/t40-;/m1./s1

InChI Key

IXRMFSBOHHRXSS-YPMTVOEDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Piperidinecarboxylic acids and derivatives

Direct Parent

Piperidinecarboxylic acids

Alternative Parents

Substituents

Piperidinecarboxylic acid
Benzoic acid or derivatives
Phenol ether
Methoxybenzene
Benzoyl
Phenoxy compound
Anisole
Alkyl aryl ether
Glycerol ether
Glycerolipid
Pyridinium
Pyridine
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Carbamic acid ester
Carbonic acid derivative
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic chloride salt
Organic salt
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.8e-05 g/L	ALOGPS
logP	5.47	ALOGPS
logP	5.69	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	2.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	143.14 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	241.48 m³·mol⁻¹	ChemAxon
Polarizability	95.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-711ed27ea106c2cc75db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-711ed27ea106c2cc75db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000090-711ed27ea106c2cc75db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000090-79f3ed615cb95edc0c1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000000090-79f3ed615cb95edc0c1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000000090-79f3ed615cb95edc0c1f	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

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

130990

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Minopafant (CHEM020018)

Structure for CHEM020018: Minopafant