ID: ALA3736417

Max Phase: Preclinical

Molecular Formula: C19H23Cl2N3O

Molecular Weight: 307.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl

Standard InChI:  InChI=1S/C19H21N3O.2ClH/c1-21-10-9-14-3-2-4-17(11-14)23-13-15-5-6-16-7-8-19(20)22-18(16)12-15;;/h2-8,11-12,21H,9-10,13H2,1H3,(H2,20,22);2*1H

Standard InChI Key:  WVAVHJZTRMYZQB-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: 307.40

Molecular Weight (Monoisotopic): 307.1685

AlogP: 3.16

#Rotatable Bonds: 6

Polar Surface Area: 60.17

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.07

CX LogP: 3.31

CX LogD: 0.73

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.35

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