ID: ALA5266295

Max Phase: Preclinical

Molecular Formula: C12H9N3S2

Molecular Weight: 259.36

Representations

Canonical SMILES:  c1ccc(Nc2nc(-c3nccs3)cs2)cc1

Standard InChI:  InChI=1S/C12H9N3S2/c1-2-4-9(5-3-1)14-12-15-10(8-17-12)11-13-6-7-16-11/h1-8H,(H,14,15)

Standard InChI Key:  AWDSSFMAZDFOAS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 259.36

Molecular Weight (Monoisotopic): 259.0238

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.10

CX Basic pKa: 1.81

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: -2.25

References

1. Mao J, Wang D, Xu P, Wang Y, Zhang H, Wang S, Xu F, Wang J, Zhang F..  (2022)  Structure-Based Drug Design and Synthesis of Novel N-Aryl-2,4-bithiazole-2-amine CYP1B1-Selective Inhibitors in Overcoming Taxol Resistance in A549 Cells.,  65  (24.0): [PMID:36512763] [10.1021/acs.jmedchem.2c01306]

Source

Source(1):

• Scientific Literature