N-(2,5-Diphenyloxazolo[5,4-d]pyrimidin-7-yl)acetamide

ID: ALA4574016

Chembl Id: CHEMBL4574016

PubChem CID: 155564053

Max Phase: Preclinical

Molecular Formula: C19H13ClN4O2

Molecular Weight: 364.79

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1nc(-c2ccccc2)nc2oc(-c3ccc(Cl)cc3)nc12

Standard InChI:  InChI=1S/C19H13ClN4O2/c1-11(25)21-17-15-19(24-16(23-17)12-5-3-2-4-6-12)26-18(22-15)13-7-9-14(20)10-8-13/h2-10H,1H3,(H,21,23,24,25)

Standard InChI Key:  JJHXIFYTZYNKJR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4574016

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Associated Targets(Human)

ADK Tchem Adenosine kinase (1481 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Adora1 Adenosine A1 receptor (6163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adora2a Adenosine A2a receptor (3360 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 364.79Molecular Weight (Monoisotopic): 364.0727AlogP: 4.56#Rotatable Bonds: 3
Polar Surface Area: 80.91Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.20CX Basic pKa: CX LogP: 4.81CX LogD: 4.81
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.58Np Likeness Score: -1.29

References

1. Köse M, Schiedel AC, Bauer AA, Poschenrieder H, Burbiel JC, Akkinepally RR, Stachel HD, Müller CE..  (2016)  Focused screening to identify new adenosine kinase inhibitors.,  24  (21): [PMID:27595538] [10.1016/j.bmc.2016.08.026]

Source