ID: ALA5278948

Max Phase: Preclinical

Molecular Formula: C12H8FN3S2

Molecular Weight: 277.35

Representations

Canonical SMILES:  Fc1cccc(Nc2nc(-c3nccs3)cs2)c1

Standard InChI:  InChI=1S/C12H8FN3S2/c13-8-2-1-3-9(6-8)15-12-16-10(7-18-12)11-14-4-5-17-11/h1-7H,(H,15,16)

Standard InChI Key:  IALVPYOIIOBVIK-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: 277.35

Molecular Weight (Monoisotopic): 277.0144

AlogP: 4.15

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.37

CX Basic pKa: 1.74

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -2.70

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