2,6-bis(8-quinolinylthiomethyl)pyridine

ID: ALA3403150

Chembl Id: CHEMBL3403150

PubChem CID: 12413753

Max Phase: Preclinical

Molecular Formula: C25H19N3S2

Molecular Weight: 425.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc(CSc2cccc3cccnc23)nc(CSc2cccc3cccnc23)c1

Standard InChI:  InChI=1S/C25H19N3S2/c1-6-18-8-4-14-26-24(18)22(12-1)29-16-20-10-3-11-21(28-20)17-30-23-13-2-7-19-9-5-15-27-25(19)23/h1-15H,16-17H2

Standard InChI Key:  LUBCIDUIGUDCDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403150

   8-[[6-(Quinolin-8-ylsulfanylmethyl)pyridin-2-yl]methylsulfanyl]quinoline

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

Calculated Properties

Molecular Weight: 425.58

Molecular Weight (Monoisotopic): 425.1020

AlogP: 6.76

#Rotatable Bonds: 6

Polar Surface Area: 38.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.02

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -0.98

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