ID: ALA5280764

Max Phase: Preclinical

Molecular Formula: C17H11FN4S2

Molecular Weight: 354.44

Representations

Canonical SMILES:  Fc1cccc(Nc2nc(-c3nc(-c4ccccn4)cs3)cs2)c1

Standard InChI:  InChI=1S/C17H11FN4S2/c18-11-4-3-5-12(8-11)20-17-22-15(10-24-17)16-21-14(9-23-16)13-6-1-2-7-19-13/h1-10H,(H,20,22)

Standard InChI Key:  OPVRMIYKTBGNKK-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: 354.44

Molecular Weight (Monoisotopic): 354.0409

AlogP: 5.21

#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: 12.37

CX Basic pKa: 1.49

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -2.20

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