ML211   Click here for help

GtoPdb Ligand ID: 13415

Synonyms: ML-211
Compound class: Synthetic organic
Comment: ML211 is a non-selective lysophospholipase LYPLA1/2 inhibitor [1]. It blocks de-palmitoylation in mammalian cells.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 68.5
Molecular weight 418.53
XLogP 5.13
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CC(C)(C)C1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
Isomeric SMILES CC(C)(C)C1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI InChI=1S/C25H30N4O2/c1-24(2,3)19-14-16-28(17-15-19)23(30)29-26-18-22(27-29)25(31,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,31H,14-17H2,1-3H3
InChI Key LPTMHNPBMQCQPG-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4-tert-butylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone
Synonyms Click here for help
ML-211
Database Links Click here for help
BindingDB Ligand 50496626
ChEMBL Ligand CHEMBL1903566
GtoPdb PubChem SID 496703385
PubChem CID 56593118
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MedChemExpress
ML-211 (links to external site)
Cat. No. HY-128035