ID: ALA5280421

Max Phase: Preclinical

Molecular Formula: C21H14FN3OS2

Molecular Weight: 407.50

Representations

Canonical SMILES:  C#CCOc1ccccc1-c1csc(-c2csc(Nc3cccc(F)c3)n2)n1

Standard InChI:  InChI=1S/C21H14FN3OS2/c1-2-10-26-19-9-4-3-8-16(19)17-12-27-20(24-17)18-13-28-21(25-18)23-15-7-5-6-14(22)11-15/h1,3-9,11-13H,10H2,(H,23,25)

Standard InChI Key:  ACQHWRINVFGEAM-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: 407.50

Molecular Weight (Monoisotopic): 407.0562

AlogP: 5.83

#Rotatable Bonds: 6

Polar Surface Area: 47.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.37

CX Basic pKa: 1.27

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -2.11

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