ID: ALA5278741

Max Phase: Preclinical

Molecular Formula: C22H21N5OS2

Molecular Weight: 435.58

Representations

Canonical SMILES:  Cc1sc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)nc1-c1ccncc1

Standard InChI:  InChI=1S/C22H21N5OS2/c1-15-20(16-6-8-23-9-7-16)26-21(30-15)19-14-29-22(25-19)24-17-2-4-18(5-3-17)27-10-12-28-13-11-27/h2-9,14H,10-13H2,1H3,(H,24,25)

Standard InChI Key:  XASYLEIOLRXCJP-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: 435.58

Molecular Weight (Monoisotopic): 435.1188

AlogP: 5.22

#Rotatable Bonds: 5

Polar Surface Area: 63.17

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: 3.99

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -2.13

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