ID: ALA1609550

Max Phase: Preclinical

Molecular Formula: C13H8N2O2S2

Molecular Weight: 288.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/c2ccco2)SC(=S)N1c1cccnc1

Standard InChI:  InChI=1S/C13H8N2O2S2/c16-12-11(7-10-4-2-6-17-10)19-13(18)15(12)9-3-1-5-14-8-9/h1-8H/b11-7-

Standard InChI Key:  FMAMMNRLZOOXEN-XFFZJAGNSA-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: 288.35

Molecular Weight (Monoisotopic): 288.0027

AlogP: 3.08

#Rotatable Bonds: 2

Polar Surface Area: 46.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.10

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: -2.43

References

1. PubChem BioAssay data set, 

2. Volynets GP, Bdzhola VG, Golub AG, Synyugin AR, Chekanov MA, Kukharenko OP, Yarmoluk SM..  (2013)  Rational design of apoptosis signal-regulating kinase 1 inhibitors: discovering novel structural scaffold.,  61  [PMID:23041041] [10.1016/j.ejmech.2012.09.022]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays