compound 9 [PMID: 23472952]   Click here for help

GtoPdb Ligand ID: 9017

Synonyms: arginase inhibitor 1
Compound class: Synthetic organic
Comment: Compound 9 is an experimental compound which inhibits the activity of arginases 1 and 2, (ARG1, ARG2) [1]. In a rat model of myocardial ischemia/reperfusion injury (MI/RI), compound 9 reduces cardiac reperfusion injury [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 107.02
Molecular weight 286.21
XLogP -2.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OB(CCCCC(C(=O)O)(CCN1CCCCC1)N)O
Isomeric SMILES OB(CCCC[C@](C(=O)O)(CCN1CCCCC1)N)O
InChI InChI=1S/C13H27BN2O4/c15-13(12(17)18,6-2-3-8-14(19)20)7-11-16-9-4-1-5-10-16/h19-20H,1-11,15H2,(H,17,18)/t13-/m1/s1
InChI Key CHPILBYRQPOXMV-CYBMUJFWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-amino-6-borono-2-(2-piperidin-1-ylethyl)hexanoic acid
Synonyms Click here for help
arginase inhibitor 1
Database Links Click here for help
BindingDB Ligand 50427900
CAS Registry No. 1345808-25-4 (source: PubChem)
ChEMBL Ligand CHEMBL2326089
GtoPdb PubChem SID 315661102
PubChem CID 66833213
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SynPHARM 83383 (in complex with Arginase I)
83384 (in complex with Arginase II)