7-Benzyl-4-sec-butyl-9-methyl-2-phenyl-7H-3,3a,5,7,8-pentaaza-cyclopenta[a]naphthalen-6-one

ID: ALA196241

Chembl Id: CHEMBL196241

PubChem CID: 11589901

Max Phase: Preclinical

Molecular Formula: C26H25N5O

Molecular Weight: 423.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H25N5O/c1-4-17(2)25-27-24-23(22-15-21(29-31(22)25)20-13-9-6-10-14-20)18(3)28-30(26(24)32)16-19-11-7-5-8-12-19/h5-15,17H,4,16H2,1-3H3

Standard InChI Key:  HXHFIGOJEFETFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA196241

   11-Benzyl-7-butan-2-yl-13-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: 423.52

Molecular Weight (Monoisotopic): 423.2059

AlogP: 4.98

#Rotatable Bonds: 5

Polar Surface Area: 65.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.34

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