3-benzyl-1-[(4-methylpiperazin-1-yl)methyl-6-methyl-9-phenylpyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-4(3H)-one

ID: ALA386740

PubChem CID: 11850440

Max Phase: Preclinical

Molecular Formula: C28H29N7O

Molecular Weight: 479.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2c(=O)n(Cc3ccccc3)nc(CN3CCN(C)CC3)c2c2cc(-c3ccccc3)nn12

Standard InChI:  InChI=1S/C28H29N7O/c1-20-29-27-26(25-17-23(31-35(20)25)22-11-7-4-8-12-22)24(19-33-15-13-32(2)14-16-33)30-34(28(27)36)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18-19H2,1-2H3

Standard InChI Key:  DMGXATVYJKAVLP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA386740

   11-Benzyl-7-methyl-13-[(4-methylpiperazin-1-yl)methyl]-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one

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

Calculated Properties

Molecular Weight: 479.59

Molecular Weight (Monoisotopic): 479.2434

AlogP: 3.21

#Rotatable Bonds: 5

Polar Surface Area: 71.56

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.53

CX LogP: 3.40

CX LogD: 3.03

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.45

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