7-[(3-(2-(Dimethylamino)ethyl)phenoxy)methyl]quinolin-2-amine dihydrochloride

ID: ALA3736428

Chembl Id: CHEMBL3736428

PubChem CID: 127034886

Max Phase: Preclinical

Molecular Formula: C20H25Cl2N3O

Molecular Weight: 321.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl

Standard InChI:  InChI=1S/C20H23N3O.2ClH/c1-23(2)11-10-15-4-3-5-18(12-15)24-14-16-6-7-17-8-9-20(21)22-19(17)13-16;;/h3-9,12-13H,10-11,14H2,1-2H3,(H2,21,22);2*1H

Standard InChI Key:  BXHUVAFJQCSRIE-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: 321.42

Molecular Weight (Monoisotopic): 321.1841

AlogP: 3.50

#Rotatable Bonds: 6

Polar Surface Area: 51.38

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.18

CX LogP: 3.69

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.58

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