ID: ALA2207633

Max Phase: Preclinical

Molecular Formula: C30H28N2O

Molecular Weight: 432.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(Cc2cc(C#Cc3ccccc3)c3cccccc2-3)CC1

Standard InChI:  InChI=1S/C30H28N2O/c1-33-30-15-9-8-14-29(30)32-20-18-31(19-21-32)23-26-22-25(17-16-24-10-4-2-5-11-24)27-12-6-3-7-13-28(26)27/h2-15,22H,18-21,23H2,1H3

Standard InChI Key:  KMVWYPYWHLOVLW-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: 432.57

Molecular Weight (Monoisotopic): 432.2202

AlogP: 5.52

#Rotatable Bonds: 4

Polar Surface Area: 15.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.86

CX LogP: 6.61

CX LogD: 6.01

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.00

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