ID: ALA3403149

Max Phase: Preclinical

Molecular Formula: C15H12N2S

Molecular Weight: 252.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cnc2c(SCc3ccncc3)cccc2c1

Standard InChI:  InChI=1S/C15H12N2S/c1-3-13-4-2-8-17-15(13)14(5-1)18-11-12-6-9-16-10-7-12/h1-10H,11H2

Standard InChI Key:  KPYLQPRPPUHNGX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 252.34

Molecular Weight (Monoisotopic): 252.0721

AlogP: 3.92

#Rotatable Bonds: 3

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.05

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -1.57

References

1. Zhang LJ, Zhang JA, Zou XZ, Liu YJ, Li N, Zhang ZJ, Li Y..  (2015)  Studies on antimicrobial effects of four ligands and their transition metal complexes with 8-mercaptoquinoline and pyridine terminal groups.,  25  (8): [PMID:25791454] [10.1016/j.bmcl.2015.02.056]

Source

Source(1):

• Scientific Literature