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

ID: ALA3616514

Chembl Id: CHEMBL3616514

PubChem CID: 122189508

Max Phase: Preclinical

Molecular Formula: C13H12N4O3

Molecular Weight: 272.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ncn(CCc3ccccc3)c2c(=O)n1O

Standard InChI:  InChI=1S/C13H12N4O3/c18-12-10-11(15-13(19)17(12)20)14-8-16(10)7-6-9-4-2-1-3-5-9/h1-5,8,20H,6-7H2,(H,15,19)

Standard InChI Key:  GCUIPJVTHMMXQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3616514

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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: 272.26

Molecular Weight (Monoisotopic): 272.0909

AlogP: 0.37

#Rotatable Bonds: 3

Polar Surface Area: 92.91

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.22

CX Basic pKa: ┄

CX LogP: 2.03

CX LogD: 0.06

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -0.49

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