1-(4-Hydroxy-phenyl)-piperidine-4-carboxylic acid phenylamide

ID: ALA5288731

Chembl Id: CHEMBL5288731

Max Phase: Preclinical

Molecular Formula: C18H20N2O2

Molecular Weight: 296.37

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)C1CCN(c2ccc(O)cc2)CC1

Standard InChI:  InChI=1S/C18H20N2O2/c21-17-8-6-16(7-9-17)20-12-10-14(11-13-20)18(22)19-15-4-2-1-3-5-15/h1-9,14,21H,10-13H2,(H,19,22)

Standard InChI Key:  ZJNGWTRUXCSBQO-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5288731

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Associated Targets(Human)

ME3 Tbio NADP-dependent malic enzyme, mitochondrial (80 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: 296.37Molecular Weight (Monoisotopic): 296.1525AlogP: 3.25#Rotatable Bonds: 3
Polar Surface Area: 52.57Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.31CX Basic pKa: 6.44CX LogP: 3.29CX LogD: 3.24
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.91Np Likeness Score: -1.39

References

1. Sheth G, Shah SR, Sengupta P, Jarag T, Chimanwala S, Sairam KVVM, Jain V, Talwar R, Dhanave A, Raviya M, Menon S, Trivedi S, Chitturi TR..  (2023)  In the Quest for Potent and Selective Malic Enzyme 3 Inhibitors for the Treatment of Pancreatic Ductal Adenocarcinoma.,  14  (1.0): [PMID:36655126] [10.1021/acsmedchemlett.2c00369]

Source