1-hydroxy-7-phenethyl-3-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione

ID: ALA3616517

Chembl Id: CHEMBL3616517

PubChem CID: 122189511

Max Phase: Preclinical

Molecular Formula: C22H22N4O3

Molecular Weight: 390.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2c(ncn2CCc2ccccc2)n(CCCc2ccccc2)c(=O)n1O

Standard InChI:  InChI=1S/C22H22N4O3/c27-21-19-20(23-16-24(19)15-13-18-10-5-2-6-11-18)25(22(28)26(21)29)14-7-12-17-8-3-1-4-9-17/h1-6,8-11,16,29H,7,12-15H2

Standard InChI Key:  ZWLOFVLXNOZKNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3616517

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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: 390.44

Molecular Weight (Monoisotopic): 390.1692

AlogP: 2.47

#Rotatable Bonds: 7

Polar Surface Area: 82.05

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.20

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 1.72

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -0.77

References

1. Jadhav GP, Kaur I, Maryati M, Airhihen B, Fischer PM, Winkler GS..  (2015)  Discovery, synthesis and biochemical profiling of purine-2,6-dione derivatives as inhibitors of the human poly(A)-selective ribonuclease Caf1.,  25  (19): [PMID:26299350] [10.1016/j.bmcl.2015.07.095]

Source

Source(1):

• Scientific Literature