ID: ALA2207635

Max Phase: Preclinical

Molecular Formula: C23H26N2O2

Molecular Weight: 362.47

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H26N2O2/c1-27-23-10-6-5-9-22(23)25-13-11-24(12-14-25)16-18-15-19(17-26)21-8-4-2-3-7-20(18)21/h2-10,15,26H,11-14,16-17H2,1H3

Standard InChI Key:  NUTCIQIPIDPFOT-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: 362.47

Molecular Weight (Monoisotopic): 362.1994

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 35.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.99

CX LogP: 3.72

CX LogD: 3.03

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -0.65

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