ID: ALA379568

Max Phase: Preclinical

Molecular Formula: C18H15N5O3

Molecular Weight: 349.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(CC(=O)O)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12

Standard InChI:  InChI=1S/C18H15N5O3/c1-10-16-14-8-13(12-6-4-3-5-7-12)21-23(14)11(2)19-17(16)18(26)22(20-10)9-15(24)25/h3-8H,9H2,1-2H3,(H,24,25)

Standard InChI Key:  RKAFNSCAZHOWCD-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: 349.35

Molecular Weight (Monoisotopic): 349.1175

AlogP: 1.81

#Rotatable Bonds: 3

Polar Surface Area: 102.38

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.23

CX Basic pKa:

CX LogP: 1.41

CX LogD: -2.03

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.58

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