ID: ALA5280516

Max Phase: Preclinical

Molecular Formula: C12H7Cl2N3S2

Molecular Weight: 328.25

Representations

Canonical SMILES:  Clc1cc(Cl)cc(Nc2nc(-c3nccs3)cs2)c1

Standard InChI:  InChI=1S/C12H7Cl2N3S2/c13-7-3-8(14)5-9(4-7)16-12-17-10(6-19-12)11-15-1-2-18-11/h1-6H,(H,16,17)

Standard InChI Key:  BEVMNCUXVXPGPP-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: 328.25

Molecular Weight (Monoisotopic): 326.9458

AlogP: 5.32

#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: 5.03

CX LogD: 5.03

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -2.34

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