ID: ALA4576585

Max Phase: Preclinical

Molecular Formula: C23H22N4O

Molecular Weight: 370.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(CN)c3)ccc12

Standard InChI:  InChI=1S/C23H22N4O/c1-15-9-23(25)27-21-11-18(4-6-20(15)21)17-5-7-22(19(10-17)12-24)28-14-16-3-2-8-26-13-16/h2-11,13H,12,14,24H2,1H3,(H2,25,27)

Standard InChI Key:  RSZQDXJFSPTWRD-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: 370.46

Molecular Weight (Monoisotopic): 370.1794

AlogP: 4.23

#Rotatable Bonds: 5

Polar Surface Area: 87.05

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.69

CX LogP: 3.53

CX LogD: 2.13

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -0.62

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