ID: ALA4564267

Max Phase: Preclinical

Molecular Formula: C18H21Cl2N3

Molecular Weight: 277.37

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(N)nc2cc(-c3cccc(CCN)c3)ccc12.Cl.Cl

Standard InChI:  InChI=1S/C18H19N3.2ClH/c1-12-9-18(20)21-17-11-15(5-6-16(12)17)14-4-2-3-13(10-14)7-8-19;;/h2-6,9-11H,7-8,19H2,1H3,(H2,20,21);2*1H

Standard InChI Key:  UAOCSBNOWOPQEV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 277.37

Molecular Weight (Monoisotopic): 277.1579

AlogP: 3.29

#Rotatable Bonds: 3

Polar Surface Area: 64.93

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.78

CX LogP: 3.47

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.13

References

1. Cinelli MA, Reidl CT, Li H, Chreifi G, Poulos TL, Silverman RB..  (2020)  First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.,  63  (9): [PMID:32302123] [10.1021/acs.jmedchem.9b01573]

Source

Source(1):

• Scientific Literature