ID: ALA5270072

Max Phase: Preclinical

Molecular Formula: C24H15Cl2N3S2

Molecular Weight: 480.45

Representations

Canonical SMILES:  Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)cs2)c1

Standard InChI:  InChI=1S/C24H15Cl2N3S2/c25-17-11-18(26)13-19(12-17)27-24-28-20(14-30-24)23-29-21(15-7-3-1-4-8-15)22(31-23)16-9-5-2-6-10-16/h1-14H,(H,27,28)

Standard InChI Key:  SAGJHDVBNHBATA-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: 480.45

Molecular Weight (Monoisotopic): 479.0084

AlogP: 8.65

#Rotatable Bonds: 5

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: 1.24

CX LogP: 8.71

CX LogD: 8.71

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: -1.62

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