ID: ALA3217277

Max Phase: Preclinical

Molecular Formula: C19H22Cl2FN3

Molecular Weight: 309.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1

Standard InChI:  InChI=1S/C19H20FN3.2ClH/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15;;/h1-7,12-13,22H,8-11H2,(H2,21,23);2*1H

Standard InChI Key:  LZYBXWBUECDVSZ-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

Properties

Molecular Weight: 309.39

Molecular Weight (Monoisotopic): 309.1641

AlogP: 3.33

#Rotatable Bonds: 6

Polar Surface Area: 50.94

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.09

CX LogP: 3.90

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -0.78

References

1. Cinelli MA, Li H, Chreifi G, Martásek P, Roman LJ, Poulos TL, Silverman RB..  (2014)  Simplified 2-aminoquinoline-based scaffold for potent and selective neuronal nitric oxide synthase inhibition.,  57  (4): [PMID:24472039] [10.1021/jm401838x]

2. 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