ChemFOnt: Showing chemical card for 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid (CFc000228317)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:06 UTC

Chemfont ID

CFc000228317

Molecule Identification

Common Name

2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid

Definition

AZD1981 belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review a significant number of articles have been published on AZD1981.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
AZD-1981azd1981	ChEMBL
2-{3-[(4-chlorophenyl)sulfanyl]-4-[(1-hydroxyethylidene)amino]-2-methyl-1H-indol-1-yl}acetate	Generator
2-{3-[(4-chlorophenyl)sulphanyl]-4-[(1-hydroxyethylidene)amino]-2-methyl-1H-indol-1-yl}acetate	Generator
2-{3-[(4-chlorophenyl)sulphanyl]-4-[(1-hydroxyethylidene)amino]-2-methyl-1H-indol-1-yl}acetic acid	Generator

Chemical Formula

C₁₉H₁₇ClN₂O₃S

Average Molecular Weight

388.87

Monoisotopic Molecular Weight

388.0648413

IUPAC Name

2-{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methyl-1H-indol-1-yl}acetic acid

Traditional Name

{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methylindol-1-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=C2C(=CC=C1)N(CC(O)=O)C(C)=C2SC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)

InChI Key

JWYIGNODXSRKGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Diarylthioether
Alpha-amino acid or derivatives
N-alkylindole
N-acetylarylamine
Indole
Aryl thioether
N-arylamide
Thiophenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Acetamide
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Thioether
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Azacycle
Organosulfur compound
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0064 g/L	ALOGPS
logP	3.94	ALOGPS
logP	4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.33 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.63 m³·mol⁻¹	ChemAxon
Polarizability	39.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9467177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11292191

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid (CFc000228317)

MOL for CFc000228317 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

3D MOL for CFc000228317 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

3D SDF for CFc000228317 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

3D-SDF for CFc000228317 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

PDB for CFc000228317 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

3D PDB for CFc000228317 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

SMILES for CFc000228317 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

INCHI for CFc000228317 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

Structure for CFc000228317 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)

3D Structure for CFc000228317 (2-[4-Acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid)