ML218   Click here for help

GtoPdb Ligand ID: 7720

Synonyms: ML 218 | ML-218
Compound class: Synthetic organic
Comment: This compound is represented in PubChem with slightly different stereochemistry by CID 45115620.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 32.34
Molecular weight 368.14
XLogP 5.26
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cc(Cl)cc(c1)Cl)NCC1C2C1CN(C2)CCC(C)(C)C
Isomeric SMILES O=C(c1cc(Cl)cc(c1)Cl)NC[C@@H]1[C@@H]2[C@H]1CN(C2)CCC(C)(C)C
InChI InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15-,16-,17+
InChI Key GSJIGYLGKSBYBC-OSYLJGHBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3,5-dichloro-N-[[(1R,5S)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
Synonyms Click here for help
ML 218 | ML-218
Database Links Click here for help
ChEMBL Ligand CHEMBL1732375
GtoPdb PubChem SID 223366053
PubChem CID 45115620
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