ID: ALA3735512

Max Phase: Preclinical

Molecular Formula: C18H23Cl3N4

Molecular Weight: 292.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCc1cccc(NCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl

Standard InChI:  InChI=1S/C18H20N4.3ClH/c1-20-11-13-3-2-4-16(9-13)21-12-14-5-6-15-7-8-18(19)22-17(15)10-14;;;/h2-10,20-21H,11-12H2,1H3,(H2,19,22);3*1H

Standard InChI Key:  UKEPSFQJBILELF-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: 292.39

Molecular Weight (Monoisotopic): 292.1688

AlogP: 3.15

#Rotatable Bonds: 5

Polar Surface Area: 62.97

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.46

CX LogP: 2.65

CX LogD: 0.61

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -0.56

References

1. Cinelli MA, Li H, Pensa AV, Kang S, Roman LJ, Martásek P, Poulos TL, Silverman RB..  (2015)  Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.,  58  (21): [PMID:26469213] [10.1021/acs.jmedchem.5b01330]

Source

Source(1):

• Scientific Literature