2-(4-(Benzyloxy)benzyl)-9-(2-ethylhexyl)-1H-purin-6(9H)-one

ID: ALA4580973

Chembl Id: CHEMBL4580973

PubChem CID: 155561694

Max Phase: Preclinical

Molecular Formula: C27H34N4O2

Molecular Weight: 446.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)=NC21

Standard InChI:  InChI=1S/C27H34N4O2/c1-3-5-9-20(4-2)17-31-19-28-25-26(31)29-24(30-27(25)32)16-21-12-14-23(15-13-21)33-18-22-10-7-6-8-11-22/h6-8,10-15,19-20,25-26H,3-5,9,16-18H2,1-2H3,(H,29,30,32)

Standard InChI Key:  TUERUXQAQDTRSA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4580973

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 446.60

Molecular Weight (Monoisotopic): 446.2682

AlogP: 4.59

#Rotatable Bonds: 11

Polar Surface Area: 66.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.59

CX Basic pKa: 4.09

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -0.05

References

1. Huang XF, Cao YJ, Zhen J, Zhang DW, Kong R, Jiang WT, Xu Y, Song GQ, Ke HM, Liu L..  (2019)  Design, synthesis of novel purin-6-one derivatives as phosphodiesterase 2 (PDE2) inhibitors: The neuroprotective and anxiolytic-like effects.,  29  (3): [PMID:30554955] [10.1016/j.bmcl.2018.12.018]

Source

Source(1):

• Scientific Literature