ID: ALA5268347

Max Phase: Preclinical

Molecular Formula: C13H11N3OS2

Molecular Weight: 289.39

Representations

Canonical SMILES:  COc1cccc(Nc2nc(-c3nccs3)cs2)c1

Standard InChI:  InChI=1S/C13H11N3OS2/c1-17-10-4-2-3-9(7-10)15-13-16-11(8-19-13)12-14-5-6-18-12/h2-8H,1H3,(H,15,16)

Standard InChI Key:  JKWZQCUWPCQGJF-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: 289.39

Molecular Weight (Monoisotopic): 289.0344

AlogP: 4.02

#Rotatable Bonds: 4

Polar Surface Area: 47.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.66

CX Basic pKa: 1.76

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -2.26

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