ID: ALA2207639

Max Phase: Preclinical

Molecular Formula: C27H33N3O2

Molecular Weight: 431.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1

Standard InChI:  InChI=1S/C27H33N3O2/c1-31-27-10-6-5-9-26(27)30-13-11-28(12-14-30)20-22-19-23(21-29-15-17-32-18-16-29)25-8-4-2-3-7-24(22)25/h2-10,19H,11-18,20-21H2,1H3

Standard InChI Key:  RMDQSWIVOHIFNT-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: 431.58

Molecular Weight (Monoisotopic): 431.2573

AlogP: 3.95

#Rotatable Bonds: 6

Polar Surface Area: 28.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.14

CX LogP: 4.21

CX LogD: 3.32

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.59

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