ID: ALA5281938

Max Phase: Preclinical

Molecular Formula: C18H11Cl2N3S2

Molecular Weight: 404.35

Representations

Canonical SMILES:  Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccccc4)cs3)cs2)c1

Standard InChI:  InChI=1S/C18H11Cl2N3S2/c19-12-6-13(20)8-14(7-12)21-18-23-16(10-25-18)17-22-15(9-24-17)11-4-2-1-3-5-11/h1-10H,(H,21,23)

Standard InChI Key:  CNIUXHFXCOLCIK-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: 404.35

Molecular Weight (Monoisotopic): 402.9771

AlogP: 6.98

#Rotatable Bonds: 4

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: 1.25

CX LogP: 7.07

CX LogD: 7.07

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: -1.89

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