ID: ALA5280700

Max Phase: Preclinical

Molecular Formula: C21H19N3O3S2

Molecular Weight: 425.54

Representations

Canonical SMILES:  COc1ccc(-c2csc(-c3csc(Nc4cc(OC)cc(OC)c4)n3)n2)cc1

Standard InChI:  InChI=1S/C21H19N3O3S2/c1-25-15-6-4-13(5-7-15)18-11-28-20(23-18)19-12-29-21(24-19)22-14-8-16(26-2)10-17(9-14)27-3/h4-12H,1-3H3,(H,22,24)

Standard InChI Key:  WIKKMZMLKRRSDK-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: 425.54

Molecular Weight (Monoisotopic): 425.0868

AlogP: 5.70

#Rotatable Bonds: 7

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: 1.25

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -1.39

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