ID: ALA5269203

Max Phase: Preclinical

Molecular Formula: C20H16ClN3O2S2

Molecular Weight: 429.95

Representations

Canonical SMILES:  COc1cc(Nc2nc(-c3nc(-c4ccccc4Cl)cs3)cs2)cc(OC)c1

Standard InChI:  InChI=1S/C20H16ClN3O2S2/c1-25-13-7-12(8-14(9-13)26-2)22-20-24-18(11-28-20)19-23-17(10-27-19)15-5-3-4-6-16(15)21/h3-11H,1-2H3,(H,22,24)

Standard InChI Key:  AEAFALBSVDOECI-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: 429.95

Molecular Weight (Monoisotopic): 429.0372

AlogP: 6.35

#Rotatable Bonds: 6

Polar Surface Area: 56.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.23

CX Basic pKa: 1.23

CX LogP: 6.15

CX LogD: 6.15

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.64

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