N-Hydroxy-4-(4-phenylacetyl-piperazin-1-yl)-benzamide

ID: ALA5282920

Chembl Id: CHEMBL5282920

Max Phase: Preclinical

Molecular Formula: C19H21N3O3

Molecular Weight: 339.40

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NO)c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C19H21N3O3/c23-18(14-15-4-2-1-3-5-15)22-12-10-21(11-13-22)17-8-6-16(7-9-17)19(24)20-25/h1-9,25H,10-14H2,(H,20,24)

Standard InChI Key:  PZEQDBLLIZRMMA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5282920

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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: 339.40Molecular Weight (Monoisotopic): 339.1583AlogP: 1.70#Rotatable Bonds: 4
Polar Surface Area: 72.88Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.24CX Basic pKa: 1.73CX LogP: 1.84CX LogD: 1.83
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.66Np Likeness Score: -1.29

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