ID: ALA5280415

Max Phase: Preclinical

Molecular Formula: C16H13N5S2

Molecular Weight: 339.45

Representations

Canonical SMILES:  c1cn(Cc2ccc(Nc3nc(-c4nccs4)cs3)cc2)cn1

Standard InChI:  InChI=1S/C16H13N5S2/c1-3-13(4-2-12(1)9-21-7-5-17-11-21)19-16-20-14(10-23-16)15-18-6-8-22-15/h1-8,10-11H,9H2,(H,19,20)

Standard InChI Key:  FCMDCMRHZDEBSC-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: 339.45

Molecular Weight (Monoisotopic): 339.0612

AlogP: 4.26

#Rotatable Bonds: 5

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: 13.29

CX Basic pKa: 6.47

CX LogP: 3.66

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -2.37

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