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

ID: ALA3616513

Chembl Id: CHEMBL3616513

PubChem CID: 122189507

Max Phase: Preclinical

Molecular Formula: C13H12N4O4

Molecular Weight: 288.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2ncn(CCOc3ccccc3)c2c(=O)n1O

Standard InChI:  InChI=1S/C13H12N4O4/c18-12-10-11(15-13(19)17(12)20)14-8-16(10)6-7-21-9-4-2-1-3-5-9/h1-5,8,20H,6-7H2,(H,15,19)

Standard InChI Key:  UGXPPMHVOXYAKN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3616513

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Associated Targets(Human)

CNOT6 Tbio CCR4-NOT transcription complex subunit 6 (16 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARN Tbio Poly(A)-specific ribonuclease PARN (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CNOT7 Tchem CCR4-NOT transcription complex subunit 7 (32 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 288.26Molecular Weight (Monoisotopic): 288.0859AlogP: 0.20#Rotatable Bonds: 4
Polar Surface Area: 102.14Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 5.22CX Basic pKa: CX LogP: 1.66CX LogD: -0.31
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.67Np Likeness Score: -0.79

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