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

ID: ALA3736143

Chembl Id: CHEMBL3736143

PubChem CID: 127034889

Max Phase: Preclinical

Molecular Formula: C18H21Cl2N3O

Molecular Weight: 293.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl

Standard InChI:  InChI=1S/C18H19N3O.2ClH/c1-20-11-13-3-2-4-16(9-13)22-12-14-5-6-15-7-8-18(19)21-17(15)10-14;;/h2-10,20H,11-12H2,1H3,(H2,19,21);2*1H

Standard InChI Key:  YQSBFISINXPDKZ-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: 293.37

Molecular Weight (Monoisotopic): 293.1528

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 60.17

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.23

CX LogP: 3.02

CX LogD: 1.19

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -0.49

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