7-[((3-((Dimethylamino)methyl)phenyl)amino)methyl]quinolin-2-amine trihydrochloride

ID: ALA3735825

Chembl Id: CHEMBL3735825

PubChem CID: 127035691

Max Phase: Preclinical

Molecular Formula: C19H25Cl3N4

Molecular Weight: 306.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl

Standard InChI:  InChI=1S/C19H22N4.3ClH/c1-23(2)13-15-4-3-5-17(10-15)21-12-14-6-7-16-8-9-19(20)22-18(16)11-14;;;/h3-11,21H,12-13H2,1-2H3,(H2,20,22);3*1H

Standard InChI Key:  OWMNSJZHKZKUAJ-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

Calculated Properties

Molecular Weight: 306.41

Molecular Weight (Monoisotopic): 306.1844

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 54.18

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.98

CX LogP: 3.04

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.19

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