ID: ALA386514

Max Phase: Preclinical

Molecular Formula: C23H26N6O

Molecular Weight: 402.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(CCC2CCNCC2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12

Standard InChI:  InChI=1S/C23H26N6O/c1-15-21-20-14-19(18-6-4-3-5-7-18)27-29(20)16(2)25-22(21)23(30)28(26-15)13-10-17-8-11-24-12-9-17/h3-7,14,17,24H,8-13H2,1-2H3

Standard InChI Key:  JWELNRYLAYAYQC-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: 402.50

Molecular Weight (Monoisotopic): 402.2168

AlogP: 3.11

#Rotatable Bonds: 4

Polar Surface Area: 77.11

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.36

CX LogP: 2.40

CX LogD: -0.37

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.28

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