ID: ALA5268929

Max Phase: Preclinical

Molecular Formula: C23H22N4O2S2

Molecular Weight: 450.59

Representations

Canonical SMILES:  COc1cccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)c1

Standard InChI:  InChI=1S/C23H22N4O2S2/c1-28-19-4-2-3-16(13-19)20-14-30-22(25-20)21-15-31-23(26-21)24-17-5-7-18(8-6-17)27-9-11-29-12-10-27/h2-8,13-15H,9-12H2,1H3,(H,24,26)

Standard InChI Key:  ZRVJXOLNOGRHKM-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: 450.59

Molecular Weight (Monoisotopic): 450.1184

AlogP: 5.52

#Rotatable Bonds: 6

Polar Surface Area: 59.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.44

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.93

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