2-Amino-8-(2-hydroxyphenyl)-9-phenyl-1,9-dihydro-6H-purin-6-one

ID: ALA5269398

Chembl Id: CHEMBL5269398

Max Phase: Preclinical

Molecular Formula: C17H13N5O2

Molecular Weight: 319.32

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nc2c(nc(-c3ccccc3O)n2-c2ccccc2)c(=O)[nH]1

Standard InChI:  InChI=1S/C17H13N5O2/c18-17-20-15-13(16(24)21-17)19-14(11-8-4-5-9-12(11)23)22(15)10-6-2-1-3-7-10/h1-9,23H,(H3,18,20,21,24)

Standard InChI Key:  VCTYFNASDXBFFK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5269398

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Associated Targets(Human)

DHFR Tclin Dihydrofolate reductase (3072 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 319.32Molecular Weight (Monoisotopic): 319.1069AlogP: 2.06#Rotatable Bonds: 2
Polar Surface Area: 109.82Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 9.00CX Basic pKa: CX LogP: 2.46CX LogD: 2.45
Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.52Np Likeness Score: -0.53

References

1. Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R..  (2020)  Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations.,  208  [PMID:32949964] [10.1016/j.ejmech.2020.112792]

Source