ID: ALA5266178

Max Phase: Preclinical

Molecular Formula: C12H6Cl3N3S2

Molecular Weight: 362.69

Representations

Canonical SMILES:  Clc1cc(Nc2nc(-c3nccs3)cs2)cc(Cl)c1Cl

Standard InChI:  InChI=1S/C12H6Cl3N3S2/c13-7-3-6(4-8(14)10(7)15)17-12-18-9(5-20-12)11-16-1-2-19-11/h1-5H,(H,17,18)

Standard InChI Key:  KHOPUVQYPHBWKK-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: 362.69

Molecular Weight (Monoisotopic): 360.9069

AlogP: 5.97

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.19

CX Basic pKa: 1.73

CX LogP: 5.64

CX LogD: 5.64

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -2.12

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