ML 10375   Click here for help

GtoPdb Ligand ID: 249

Synonyms: ML-10375 | ML10375
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 64.79
Molecular weight 340.16
XLogP 2.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(N)c(cc1C(=O)OCCN1CC(C)CC(C1)C)Cl
Isomeric SMILES COc1cc(N)c(cc1C(=O)OCCN1CC(C)CC(C1)C)Cl
InChI InChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3
InChI Key BUEFUOFMOXJXAR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(3,5-dimethylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
Synonyms Click here for help
ML-10375 | ML10375
Database Links Click here for help
BindingDB Ligand 50056392
CAS Registry No. 174008-52-7 (source: Scifinder)
ChEMBL Ligand CHEMBL155917
GtoPdb PubChem SID 135650620
PubChem CID 9905972
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