7-[(4-Chloro-3-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine dihydrochloride

ID: ALA3735289

Chembl Id: CHEMBL3735289

PubChem CID: 127034912

Max Phase: Preclinical

Molecular Formula: C18H20Cl3N3O

Molecular Weight: 327.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl.Cl.Cl

Standard InChI:  InChI=1S/C18H18ClN3O.2ClH/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12;;/h2-9,21H,10-11H2,1H3,(H2,20,22);2*1H

Standard InChI Key:  YLIQNSDDJGJSMW-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: 327.82

Molecular Weight (Monoisotopic): 327.1138

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 60.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.43

CX LogP: 3.63

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

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