ID: ALA5274854

Max Phase: Preclinical

Molecular Formula: C18H10ClF2N3S2

Molecular Weight: 405.88

Representations

Canonical SMILES:  Fc1cccc(Nc2nc(-c3nc(-c4ccc(Cl)cc4F)cs3)cs2)c1

Standard InChI:  InChI=1S/C18H10ClF2N3S2/c19-10-4-5-13(14(21)6-10)15-8-25-17(23-15)16-9-26-18(24-16)22-12-3-1-2-11(20)7-12/h1-9H,(H,22,24)

Standard InChI Key:  BJFJMXZVBULEGH-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: 405.88

Molecular Weight (Monoisotopic): 404.9973

AlogP: 6.61

#Rotatable Bonds: 4

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: 1.27

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -2.27

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