ID: ALA5268876

Max Phase: Preclinical

Molecular Formula: C22H21N3O2S2

Molecular Weight: 423.56

Representations

Canonical SMILES:  CCc1sc(-c2csc(Nc3cc(OC)cc(OC)c3)n2)nc1-c1ccccc1

Standard InChI:  InChI=1S/C22H21N3O2S2/c1-4-19-20(14-8-6-5-7-9-14)25-21(29-19)18-13-28-22(24-18)23-15-10-16(26-2)12-17(11-15)27-3/h5-13H,4H2,1-3H3,(H,23,24)

Standard InChI Key:  XTWLRMXVIARWFU-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: 423.56

Molecular Weight (Monoisotopic): 423.1075

AlogP: 6.26

#Rotatable Bonds: 7

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: 1.43

CX LogP: 6.63

CX LogD: 6.63

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -1.62

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