ID: ALA5270659

Max Phase: Preclinical

Molecular Formula: C23H19N3O3S2

Molecular Weight: 449.56

Representations

Canonical SMILES:  C#CCOc1ccccc1-c1csc(-c2csc(Nc3cc(OC)cc(OC)c3)n2)n1

Standard InChI:  InChI=1S/C23H19N3O3S2/c1-4-9-29-21-8-6-5-7-18(21)19-13-30-22(25-19)20-14-31-23(26-20)24-15-10-16(27-2)12-17(11-15)28-3/h1,5-8,10-14H,9H2,2-3H3,(H,24,26)

Standard InChI Key:  MFDBOLZWHCCVSL-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: 449.56

Molecular Weight (Monoisotopic): 449.0868

AlogP: 5.71

#Rotatable Bonds: 8

Polar Surface Area: 65.50

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.23

CX Basic pKa: 1.23

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.61

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