ID: ALA5279681

Max Phase: Preclinical

Molecular Formula: C15H11N5S2

Molecular Weight: 325.42

Representations

Canonical SMILES:  c1cn(-c2ccc(Nc3nc(-c4nccs4)cs3)cc2)cn1

Standard InChI:  InChI=1S/C15H11N5S2/c1-3-12(20-7-5-16-10-20)4-2-11(1)18-15-19-13(9-22-15)14-17-6-8-21-14/h1-10H,(H,18,19)

Standard InChI Key:  XWXSDNPGIFGIES-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: 325.42

Molecular Weight (Monoisotopic): 325.0456

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.96

CX Basic pKa: 6.06

CX LogP: 3.59

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -2.69

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