7-[(Pyridin-3-yloxy)methyl]quinolin-2-amine dihydrochloride

ID: ALA3735076

Chembl Id: CHEMBL3735076

PubChem CID: 127034890

Max Phase: Preclinical

Molecular Formula: C15H15Cl2N3O

Molecular Weight: 251.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Nc1ccc2ccc(COc3cccnc3)cc2n1

Standard InChI:  InChI=1S/C15H13N3O.2ClH/c16-15-6-5-12-4-3-11(8-14(12)18-15)10-19-13-2-1-7-17-9-13;;/h1-9H,10H2,(H2,16,18);2*1H

Standard InChI Key:  UURXBAWZGYVFSO-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: 251.29

Molecular Weight (Monoisotopic): 251.1059

AlogP: 2.79

#Rotatable Bonds: 3

Polar Surface Area: 61.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.81

CX LogP: 2.25

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -0.87

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