ID: ALA378542

Max Phase: Preclinical

Molecular Formula: C26H23N5O2

Molecular Weight: 437.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)CCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12

Standard InChI:  InChI=1S/C26H23N5O2/c1-17(32)13-14-23-27-25-24(22-15-21(29-31(22)23)20-11-7-4-8-12-20)18(2)28-30(26(25)33)16-19-9-5-3-6-10-19/h3-12,15H,13-14,16H2,1-2H3

Standard InChI Key:  XVXMYYXOCWJXIE-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: 437.50

Molecular Weight (Monoisotopic): 437.1852

AlogP: 3.98

#Rotatable Bonds: 6

Polar Surface Area: 82.15

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:

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.34

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