ID: ALA2347847

Max Phase: Preclinical

Molecular Formula: C15H12N2O3S2

Molecular Weight: 332.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1

Standard InChI:  InChI=1S/C15H12N2O3S2/c18-11-8-21-12(16-11)7-13-17-15(9-4-2-1-3-5-9)10(22-13)6-14(19)20/h1-5,7H,6,8H2,(H,16,18)(H,19,20)/b12-7+

Standard InChI Key:  JFYUPKXGFNQNTK-KPKJPENVSA-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: 332.41

Molecular Weight (Monoisotopic): 332.0289

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 79.29

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.46

CX Basic pKa: 1.17

CX LogP: 2.56

CX LogD: -0.29

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.90

Np Likeness Score: -0.66

References

1. Atobe M, Maekawara N, Ishiguro N, Sogame S, Suenaga Y, Kawanishi M, Suzuki H, Jinno N, Tanaka E, Miyoshi S..  (2013)  A series of thiazole derivatives bearing thiazolidin-4-one as non-competitive ADAMTS-5 (aggrecanase-2) inhibitors.,  23  (7): [PMID:23453070] [10.1016/j.bmcl.2013.01.121]

Source

Source(1):

• Scientific Literature