ID: ALA2207636

Max Phase: Preclinical

Molecular Formula: C23H23N3O

Molecular Weight: 357.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(Cc2cc(C#N)c3cccccc2-3)CC1

Standard InChI:  InChI=1S/C23H23N3O/c1-27-23-10-6-5-9-22(23)26-13-11-25(12-14-26)17-19-15-18(16-24)20-7-3-2-4-8-21(19)20/h2-10,15H,11-14,17H2,1H3

Standard InChI Key:  LQGNDHYNCHVOGU-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: 357.46

Molecular Weight (Monoisotopic): 357.1841

AlogP: 3.99

#Rotatable Bonds: 4

Polar Surface Area: 39.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.65

CX LogP: 4.34

CX LogD: 3.90

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.27

References

1. Löber S, Hübner H, Buschauer A, Sanna F, Argiolas A, Melis MR, Gmeiner P..  (2012)  Novel azulene derivatives for the treatment of erectile dysfunction.,  22  (23): [PMID:23099096] [10.1016/j.bmcl.2012.09.064]

Source

Source(1):

• Scientific Literature