(3S,4R)-4-hydroxy-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

ID: ALA2420009

Chembl Id: CHEMBL2420009

PubChem CID: 72164324

Max Phase: Preclinical

Molecular Formula: C12H16N2O3

Molecular Weight: 236.27

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)[C@H]1CN(Cc2cccnc2)CC[C@H]1O

Standard InChI:  InChI=1S/C12H16N2O3/c15-11-3-5-14(8-10(11)12(16)17)7-9-2-1-4-13-6-9/h1-2,4,6,10-11,15H,3,5,7-8H2,(H,16,17)/t10-,11+/m0/s1

Standard InChI Key:  IVQOXGKWJLMIMH-WDEREUQCSA-N

Associated Targets(non-human)

HYAL2 Hyaluronidase (552 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 236.27Molecular Weight (Monoisotopic): 236.1161AlogP: 0.35#Rotatable Bonds: 3
Polar Surface Area: 73.66Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.30CX Basic pKa: 8.05CX LogP: -3.10CX LogD: -3.17
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.79Np Likeness Score: -0.67

References

1. Long S, Stefani FR, Biondi S, Ghiselli G, Panunzio M..  (2013)  N-Heteroarylmethyl-5-hydroxy-1,2,5,6-tetrahydropyridine-3-carboxylic acid a novel scaffold for the design of uncompetitive α-glucosidase inhibitors.,  21  (18): [PMID:23910991] [10.1016/j.bmc.2013.07.012]

Source