1-(4-fluorobenzyl)-5-(furan-2-carboxamido)-1H-pyrazole-3-carboxylic acid

ID: ALA5171287

Chembl Id: CHEMBL5171287

PubChem CID: 168269170

Max Phase: Preclinical

Molecular Formula: C16H12FN3O4

Molecular Weight: 329.29

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(NC(=O)c2ccco2)n(Cc2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C16H12FN3O4/c17-11-5-3-10(4-6-11)9-20-14(8-12(19-20)16(22)23)18-15(21)13-2-1-7-24-13/h1-8H,9H2,(H,18,21)(H,22,23)

Standard InChI Key:  HESJMVAYIHIMAX-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5171287

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Associated Targets(Human)

P2RY14 Tchem Purinergic receptor P2Y14 (692 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: 329.29Molecular Weight (Monoisotopic): 329.0812AlogP: 2.61#Rotatable Bonds: 5
Polar Surface Area: 97.36Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.15CX Basic pKa: CX LogP: 2.55CX LogD: -0.90
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.75Np Likeness Score: -2.19

References

1. Wang YH, Zhou MZ, Ye T, Wang PP, Lu R, Wang YL, Liu CX, Xiao W, Li JY, Meng ZB, Xu LL, Hu QH, Jiang C..  (2022)  Discovery of a Series of 5-Amide-1H-pyrazole-3-carboxyl Derivatives as Potent P2Y14R Antagonists with Anti-Inflammatory Characters.,  65  (23.0): [PMID:36394994] [10.1021/acs.jmedchem.2c01632]

Source