1-[4-(5-hydroxy-2-pyridyl)piperazin-1-yl]ethanone

ID: ALA5278807

Chembl Id: CHEMBL5278807

Max Phase: Preclinical

Molecular Formula: C11H15N3O2

Molecular Weight: 221.26

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCN(c2ccc(O)cn2)CC1

Standard InChI:  InChI=1S/C11H15N3O2/c1-9(15)13-4-6-14(7-5-13)11-3-2-10(16)8-12-11/h2-3,8,16H,4-7H2,1H3

Standard InChI Key:  SXUWKPLIBMGAID-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5278807

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Associated Targets(Human)

BXPC-3 (2997 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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: 221.26Molecular Weight (Monoisotopic): 221.1164AlogP: 0.46#Rotatable Bonds: 1
Polar Surface Area: 56.67Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.07CX Basic pKa: 6.20CX LogP: 0.23CX LogD: 0.20
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.75Np Likeness Score: -1.58

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