SID853726

ID: ALA1313936

Chembl Id: CHEMBL1313936

PubChem CID: 656385

Max Phase: Preclinical

Molecular Formula: C14H12N2O3S

Molecular Weight: 288.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CSc1nc2cc(OC)ccc2cc1C#N

Standard InChI:  InChI=1S/C14H12N2O3S/c1-18-11-4-3-9-5-10(7-15)14(16-12(9)6-11)20-8-13(17)19-2/h3-6H,8H2,1-2H3

Standard InChI Key:  VQCJKHVVHKVDCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1313936

   (3-Cyano-7-methoxy-quinolin-2-ylsulfanyl)-acetic acid methyl ester

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: 288.33

Molecular Weight (Monoisotopic): 288.0569

AlogP: 2.38

#Rotatable Bonds: 4

Polar Surface Area: 72.21

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.64

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays