ID: ALA2207641

Max Phase: Preclinical

Molecular Formula: C34H40N4O2

Molecular Weight: 536.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1

Standard InChI:  InChI=1S/C34H40N4O2/c1-39-33-14-8-6-12-31(33)37-20-16-35(17-21-37)25-27-24-28(30-11-5-3-4-10-29(27)30)26-36-18-22-38(23-19-36)32-13-7-9-15-34(32)40-2/h3-15,24H,16-23,25-26H2,1-2H3

Standard InChI Key:  HVGNYVOUQOKFLU-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: 536.72

Molecular Weight (Monoisotopic): 536.3151

AlogP: 5.45

#Rotatable Bonds: 8

Polar Surface Area: 31.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.39

CX LogP: 6.01

CX LogD: 4.67

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -0.61

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