ID: ALA2207637

Max Phase: Preclinical

Molecular Formula: C25H31N3O

Molecular Weight: 389.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H31N3O/c1-26(2)18-20-17-21(23-10-6-4-5-9-22(20)23)19-27-13-15-28(16-14-27)24-11-7-8-12-25(24)29-3/h4-12,17H,13-16,18-19H2,1-3H3

Standard InChI Key:  HRHSURDPAJFNRA-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: 389.54

Molecular Weight (Monoisotopic): 389.2467

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 18.95

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.24

CX LogP: 4.43

CX LogD: 1.93

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -1.07

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