ID: ALA5271848

Max Phase: Preclinical

Molecular Formula: C16H11N3S2

Molecular Weight: 309.42

Representations

Canonical SMILES:  c1ccc2cc(Nc3nc(-c4nccs4)cs3)ccc2c1

Standard InChI:  InChI=1S/C16H11N3S2/c1-2-4-12-9-13(6-5-11(12)3-1)18-16-19-14(10-21-16)15-17-7-8-20-15/h1-10H,(H,18,19)

Standard InChI Key:  FIKPEVHPZQMYOJ-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: 309.42

Molecular Weight (Monoisotopic): 309.0394

AlogP: 5.16

#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: 12.86

CX Basic pKa: 1.78

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: -1.92

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