1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-phenylethanone

ID: ALA5284469

Chembl Id: CHEMBL5284469

Max Phase: Preclinical

Molecular Formula: C18H20N2O2

Molecular Weight: 296.37

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)N1CCN(c2ccc(O)cc2)CC1

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

Standard InChI Key:  VEAAIEOUCDGSDL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5284469

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Associated Targets(Human)

ME3 Tbio NADP-dependent malic enzyme, mitochondrial (80 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ME2 Tbio NAD-dependent malic enzyme, mitochondrial (32 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ME1 Tchem NADP-dependent malic enzyme (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BXPC-3 (2997 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: 2.28#Rotatable Bonds: 3
Polar Surface Area: 43.78Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.30CX Basic pKa: 4.35CX LogP: 2.69CX LogD: 2.69
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.94Np Likeness Score: -0.98

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