ID: ALA377144

Max Phase: Preclinical

Molecular Formula: C25H24N6O

Molecular Weight: 424.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc2c(=O)n(Cc3ccccc3)nc(CN(C)C)c2c2cc(-c3ccccc3)nn12

Standard InChI:  InChI=1S/C25H24N6O/c1-17-26-24-23(22-14-20(28-31(17)22)19-12-8-5-9-13-19)21(16-29(2)3)27-30(25(24)32)15-18-10-6-4-7-11-18/h4-14H,15-16H2,1-3H3

Standard InChI Key:  NWOYPSQSXFBTCX-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: 424.51

Molecular Weight (Monoisotopic): 424.2012

AlogP: 3.52

#Rotatable Bonds: 5

Polar Surface Area: 68.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.24

CX LogP: 3.55

CX LogD: 3.32

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.41

References

1. Giovannoni MP, Vergelli C, Biancalani C, Cesari N, Graziano A, Biagini P, Gracia J, Gavaldà A, Dal Piaz V..  (2006)  Novel pyrazolopyrimidopyridazinones with potent and selective phosphodiesterase 5 (PDE5) inhibitory activity as potential agents for treatment of erectile dysfunction.,  49  (17): [PMID:16913726] [10.1021/jm060265+]

Source

Source(1):

• Scientific Literature