(R)-3-Benzyl-7-isopropyl-2,5-dimethyl-7,8-dihydro-2H,5H-1,2,5,6,8a-pentaaza-as-indacen-4-one

ID: ALA140185

Chembl Id: CHEMBL140185

PubChem CID: 10640686

Max Phase: Preclinical

Molecular Formula: C19H23N5O

Molecular Weight: 337.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(C)c1Cc1ccccc1

Standard InChI:  InChI=1S/C19H23N5O/c1-12(2)14-11-24-17-16(18(25)22(3)19(24)20-14)15(23(4)21-17)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t14-/m0/s1

Standard InChI Key:  AERCCFISDKLAIV-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA140185

   (11R)-5-benzyl-4,8-dimethyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-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: 337.43

Molecular Weight (Monoisotopic): 337.1903

AlogP: 2.30

#Rotatable Bonds: 3

Polar Surface Area: 53.73

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.36

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -0.29

References

1. Xia Y, Chackalamannil S, Czarniecki M, Tsai H, Vaccaro H, Cleven R, Cook J, Fawzi A, Watkins R, Zhang H..  (1997)  Synthesis and evaluation of polycyclic pyrazolo[3,4-d]pyrimidines as PDE1 and PDE5 cGMP phosphodiesterase inhibitors.,  40  (26): [PMID:9435906] [10.1021/jm970495b]

Source

Source(1):

• Scientific Literature