7-Benzyl-4-(1-ethyl-propyl)-9-methyl-2-phenyl-7H-3,3a,5,7,8-pentaaza-cyclopenta[a]naphthalen-6-one

ID: ALA196830

Chembl Id: CHEMBL196830

PubChem CID: 11669288

Max Phase: Preclinical

Molecular Formula: C27H27N5O

Molecular Weight: 437.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)c1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12

Standard InChI:  InChI=1S/C27H27N5O/c1-4-20(5-2)26-28-25-24(23-16-22(30-32(23)26)21-14-10-7-11-15-21)18(3)29-31(27(25)33)17-19-12-8-6-9-13-19/h6-16,20H,4-5,17H2,1-3H3

Standard InChI Key:  AJVZZYHKOLMQRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA196830

   11-Benzyl-13-methyl-7-pentan-3-yl-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: 437.55

Molecular Weight (Monoisotopic): 437.2216

AlogP: 5.37

#Rotatable Bonds: 6

Polar Surface Area: 65.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.25

References

1. Feixas J, Giovannoni MP, Vergelli C, Gavaldà A, Cesari N, Graziano A, Dal Piaz V..  (2005)  New pyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-4(3H)-ones as potent and selective PDE5 inhibitors.,  15  (9): [PMID:15837329] [10.1016/j.bmcl.2005.02.090]

Source

Source(1):

• Scientific Literature