ID: ALA4555914

Max Phase: Preclinical

Molecular Formula: C21H20N4O2

Molecular Weight: 360.42

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(N)nc2cc(-c3ccc(OCc4cocn4)c(CN)c3)ccc12

Standard InChI:  InChI=1S/C21H20N4O2/c1-13-6-21(23)25-19-8-15(2-4-18(13)19)14-3-5-20(16(7-14)9-22)27-11-17-10-26-12-24-17/h2-8,10,12H,9,11,22H2,1H3,(H2,23,25)

Standard InChI Key:  JUUSNAFIFJKARW-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: 360.42

Molecular Weight (Monoisotopic): 360.1586

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 100.19

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.69

CX LogP: 2.77

CX LogD: 1.37

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -0.37

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