3-(4-Methoxy-phenyl)-1-[4-(5-hydroxy-pyridin-2-yl)-piperazin-1-yl]-propan-1-one

ID: ALA5270965

Chembl Id: CHEMBL5270965

Max Phase: Preclinical

Molecular Formula: C19H23N3O3

Molecular Weight: 341.41

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(CCC(=O)N2CCN(c3ccc(O)cn3)CC2)cc1

Standard InChI:  InChI=1S/C19H23N3O3/c1-25-17-6-2-15(3-7-17)4-9-19(24)22-12-10-21(11-13-22)18-8-5-16(23)14-20-18/h2-3,5-8,14,23H,4,9-13H2,1H3

Standard InChI Key:  PSOALEIIKIAZMH-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5270965

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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: 341.41Molecular Weight (Monoisotopic): 341.1739AlogP: 2.08#Rotatable Bonds: 5
Polar Surface Area: 65.90Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.07CX Basic pKa: 6.20CX LogP: 2.35CX LogD: 2.32
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.90Np Likeness Score: -1.16

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