ContaminantDB: SSR126768

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:14:30 UTC

Update Date

2016-11-09 01:16:00 UTC

Accession Number

CHEM019529

Identification

Common Name

SSR126768

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₃₂Cl₃N₃O₄

Average Molecular Mass

640.990 g/mol

Monoisotopic Mass

639.146 g/mol

CAS Registry Number

NOCAS_47379

IUPAC Name

3-chloro-2-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-ethyl-N-[(pyridin-3-yl)methyl]benzamide hydrochloride

Traditional Name

3-chloro-2-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide hydrochloride

SMILES

Cl.CCN(CC1=CN=CC=C1)C(=O)C1=C(C(Cl)=CC=C1)[C@]1(C)C(=O)N(CC2=C(OC)C=C(OC)C=C2)C2=C1C=C(Cl)C=C2

InChI Identifier

InChI=1S/C33H31Cl2N3O4.ClH/c1-5-37(19-21-8-7-15-36-18-21)31(39)25-9-6-10-27(35)30(25)33(2)26-16-23(34)12-14-28(26)38(32(33)40)20-22-11-13-24(41-3)17-29(22)42-4;/h6-18H,5,19-20H2,1-4H3;1H/t33-;/m1./s1

InChI Key

DRQOXZJWZHECAP-MGDILKBHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Dimethoxybenzene
M-dimethoxybenzene
Indole or derivatives
Benzoic acid or derivatives
Benzamide
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Halobenzene
Chlorobenzene
Alkyl aryl ether
Aryl chloride
Pyridine
Aryl halide
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Lactam
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Hydrochloride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organohalogen compound
Organochloride
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	0.00038 g/L	ALOGPS
logP	5.8	ALOGPS
logP	5.95	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	4.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.98 m³·mol⁻¹	ChemAxon
Polarizability	61.93 Å³	ChemAxon
Number of Rings	5	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, Negative	splash10-000i-0000009000-d9a49b36db5c5d690568	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000009000-d9a49b36db5c5d690568	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0000009000-d9a49b36db5c5d690568	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-d1a2dda309dd10bdb0b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000009000-d1a2dda309dd10bdb0b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000009000-d1a2dda309dd10bdb0b9	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

60196408

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

SSR126768 (CHEM019529)

Structure for CHEM019529: SSR126768