ID: ALA2207640

Max Phase: Preclinical

Molecular Formula: C28H36N4O

Molecular Weight: 444.62

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H36N4O/c1-29-12-14-30(15-13-29)21-23-20-24(26-9-5-3-4-8-25(23)26)22-31-16-18-32(19-17-31)27-10-6-7-11-28(27)33-2/h3-11,20H,12-19,21-22H2,1-2H3

Standard InChI Key:  PLYQWXWXIUOYQJ-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: 444.62

Molecular Weight (Monoisotopic): 444.2889

AlogP: 3.87

#Rotatable Bonds: 6

Polar Surface Area: 22.19

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: 8.44

CX LogP: 4.27

CX LogD: 2.78

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -0.84

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