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

ID: ALA3735617

Chembl Id: CHEMBL3735617

PubChem CID: 127034888

Max Phase: Preclinical

Molecular Formula: C19H23Cl2N3O

Molecular Weight: 307.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl

Standard InChI:  InChI=1S/C19H21N3O.2ClH/c1-22(2)12-14-4-3-5-17(10-14)23-13-15-6-7-16-8-9-19(20)21-18(16)11-15;;/h3-11H,12-13H2,1-2H3,(H2,20,21);2*1H

Standard InChI Key:  YBQMWLLRLIGAAD-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: 307.40

Molecular Weight (Monoisotopic): 307.1685

AlogP: 3.46

#Rotatable Bonds: 5

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: 8.63

CX LogP: 3.40

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -0.98

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