ID: ALA5268218

Max Phase: Preclinical

Molecular Formula: C21H18FN3S2

Molecular Weight: 395.53

Representations

Canonical SMILES:  CC(C)c1sc(-c2csc(Nc3cccc(F)c3)n2)nc1-c1ccccc1

Standard InChI:  InChI=1S/C21H18FN3S2/c1-13(2)19-18(14-7-4-3-5-8-14)25-20(27-19)17-12-26-21(24-17)23-16-10-6-9-15(22)11-16/h3-13H,1-2H3,(H,23,24)

Standard InChI Key:  BWTASRQWAGDHFT-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: 395.53

Molecular Weight (Monoisotopic): 395.0926

AlogP: 6.94

#Rotatable Bonds: 5

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: 12.37

CX Basic pKa: 1.42

CX LogP: 7.38

CX LogD: 7.38

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -1.81

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