ID: ALA1608069

Max Phase: Preclinical

Molecular Formula: C15H15ClN2O3S

Molecular Weight: 338.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1sc(NC(=O)C2CC(Cl)=CCC2C(=O)O)c(C#N)c1C

Standard InChI:  InChI=1S/C15H15ClN2O3S/c1-7-8(2)22-14(12(7)6-17)18-13(19)11-5-9(16)3-4-10(11)15(20)21/h3,10-11H,4-5H2,1-2H3,(H,18,19)(H,20,21)

Standard InChI Key:  GFZMQNUBHCITLC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 338.82

Molecular Weight (Monoisotopic): 338.0492

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 90.19

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.04

CX Basic pKa:

CX LogP: 3.23

CX LogD: 0.09

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays