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

ID: ALA3736055

Chembl Id: CHEMBL3736055

PubChem CID: 127034891

Max Phase: Preclinical

Molecular Formula: C21H27Cl2N3O

Molecular Weight: 335.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl

Standard InChI:  InChI=1S/C21H25N3O.2ClH/c1-24(2)12-4-6-16-5-3-7-19(13-16)25-15-17-8-9-18-10-11-21(22)23-20(18)14-17;;/h3,5,7-11,13-14H,4,6,12,15H2,1-2H3,(H2,22,23);2*1H

Standard InChI Key:  IYJHVLSTLKYBPQ-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: 335.45

Molecular Weight (Monoisotopic): 335.1998

AlogP: 3.89

#Rotatable Bonds: 7

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: 9.62

CX LogP: 4.14

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -0.67

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