ID: ALA2207634

Max Phase: Preclinical

Molecular Formula: C27H30N2O

Molecular Weight: 398.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2

Standard InChI:  InChI=1S/C27H30N2O/c1-3-4-6-11-22-20-23(25-13-8-5-7-12-24(22)25)21-28-16-18-29(19-17-28)26-14-9-10-15-27(26)30-2/h5,7-10,12-15,20H,3-4,16-19,21H2,1-2H3

Standard InChI Key:  RSTJJQONPRJAIE-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: 398.55

Molecular Weight (Monoisotopic): 398.2358

AlogP: 5.27

#Rotatable Bonds: 5

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: 7.93

CX LogP: 6.36

CX LogD: 5.72

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -0.78

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