ID: ALA212397

Max Phase: Preclinical

Molecular Formula: C22H18N6O

Molecular Weight: 382.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4cccnc4)cc3c12

Standard InChI:  InChI=1S/C22H18N6O/c1-14-20-19-11-18(17-9-6-10-23-12-17)26-28(19)15(2)24-21(20)22(29)27(25-14)13-16-7-4-3-5-8-16/h3-12H,13H2,1-2H3

Standard InChI Key:  ANFPYGBSFPVDQM-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: 382.43

Molecular Weight (Monoisotopic): 382.1542

AlogP: 3.17

#Rotatable Bonds: 3

Polar Surface Area: 77.97

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: 4.18

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.77

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