ID: ALA3736490

Max Phase: Preclinical

Molecular Formula: C17H21Cl3N4O

Molecular Weight: 294.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCc1cncc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl

Standard InChI:  InChI=1S/C17H18N4O.3ClH/c1-19-8-13-6-15(10-20-9-13)22-11-12-2-3-14-4-5-17(18)21-16(14)7-12;;;/h2-7,9-10,19H,8,11H2,1H3,(H2,18,21);3*1H

Standard InChI Key:  RDBIEICONZKFIZ-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: 294.36

Molecular Weight (Monoisotopic): 294.1481

AlogP: 2.51

#Rotatable Bonds: 5

Polar Surface Area: 73.06

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.79

CX LogP: 1.80

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -0.52

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