SID49667533

ID: ALA1510003

Chembl Id: CHEMBL1510003

PubChem CID: 2003392

Max Phase: Preclinical

Molecular Formula: C18H11ClN2O2S2

Molecular Weight: 386.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(=O)O

Standard InChI:  InChI=1S/C18H11ClN2O2S2/c19-12-5-3-11(4-6-12)13-8-15(16-2-1-7-24-16)21-18(14(13)9-20)25-10-17(22)23/h1-8H,10H2,(H,22,23)

Standard InChI Key:  UQCLCESEXBRIHE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1510003

   2-[4-(4-Chlorophenyl)-3-cyano-6-thiophen-2-ylpyridin-2-yl]sulfanylacetic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 386.89

Molecular Weight (Monoisotopic): 385.9950

AlogP: 5.18

#Rotatable Bonds: 5

Polar Surface Area: 73.98

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.93

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -2.05

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays