6-(4-Isobutylpiperazin-1-yl)pyridin-3-ol

ID: ALA5289165

Chembl Id: CHEMBL5289165

Max Phase: Preclinical

Molecular Formula: C13H21N3O

Molecular Weight: 235.33

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)CN1CCN(c2ccc(O)cn2)CC1

Standard InChI:  InChI=1S/C13H21N3O/c1-11(2)10-15-5-7-16(8-6-15)13-4-3-12(17)9-14-13/h3-4,9,11,17H,5-8,10H2,1-2H3

Standard InChI Key:  IZPGHAPCDOPBCS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5289165

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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: 235.33Molecular Weight (Monoisotopic): 235.1685AlogP: 1.57#Rotatable Bonds: 3
Polar Surface Area: 39.60Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.09CX Basic pKa: 8.36CX LogP: 2.11CX LogD: 1.22
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.86Np Likeness Score: -1.59

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