3-(2-Methoxyphenyl)-1-(pyrimidin-2-yl)-1H-pyrazol-5(4H)-one

ID: ALA5198112

Chembl Id: CHEMBL5198112

PubChem CID: 168289566

Max Phase: Preclinical

Molecular Formula: C14H12N4O2

Molecular Weight: 268.28

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccccc1C1=NN(c2ncccn2)C(=O)C1

Standard InChI:  InChI=1S/C14H12N4O2/c1-20-12-6-3-2-5-10(12)11-9-13(19)18(17-11)14-15-7-4-8-16-14/h2-8H,9H2,1H3

Standard InChI Key:  MVDPXOKZAZKNMS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5198112

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Associated Targets(Human)

CD274 Tclin Programmed cell death 1 ligand 1 (299 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: 268.28Molecular Weight (Monoisotopic): 268.0960AlogP: 1.63#Rotatable Bonds: 3
Polar Surface Area: 67.68Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.55CX LogD: 1.55
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.85Np Likeness Score: -0.89

References

1. Le Biannic R, Magnez R, Klupsch F, Leleu-Chavain N, Thiroux B, Tardy M, El Bouazzati H, Dezitter X, Renault N, Vergoten G, Bailly C, Quesnel B, Thuru X, Millet R..  (2022)  Pyrazolones as inhibitors of immune checkpoint blocking the PD-1/PD-L1 interaction.,  236  [PMID:35429911] [10.1016/j.ejmech.2022.114343]

Source