ID: ALA5268036

Max Phase: Preclinical

Molecular Formula: C17H10Cl2N4S2

Molecular Weight: 405.33

Representations

Canonical SMILES:  Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccncc4)cs3)cs2)c1

Standard InChI:  InChI=1S/C17H10Cl2N4S2/c18-11-5-12(19)7-13(6-11)21-17-23-15(9-25-17)16-22-14(8-24-16)10-1-3-20-4-2-10/h1-9H,(H,21,23)

Standard InChI Key:  KKOVBJGPFDOHKX-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: 405.33

Molecular Weight (Monoisotopic): 403.9724

AlogP: 6.38

#Rotatable Bonds: 4

Polar Surface Area: 50.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.19

CX Basic pKa: 3.92

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: -1.96

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