ML213   

GtoPdb Ligand ID: 7665

Synonyms: ML 213 | ML-213
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 29.1
Molecular weight 257.18
XLogP 4.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C1CC2CC1CC2)Nc1c(C)cc(cc1C)C
Isomeric SMILES O=C(C1CC2CC1CC2)Nc1c(C)cc(cc1C)C
InChI InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)
InChI Key SIQGKPGBLYKQBB-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-6-carboxamide
Synonyms
ML 213 | ML-213
Database Links
CAS Registry No. 489402-47-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1703636
GtoPdb PubChem SID 223366000
PubChem CID 3111211
Search Google for chemical match using the InChIKey SIQGKPGBLYKQBB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SIQGKPGBLYKQBB
Search UniChem for chemical match using the InChIKey SIQGKPGBLYKQBB-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone SIQGKPGBLYKQBB

Product suppliers

View disclaimer

Tocris
ML 213
Cat. No. 4519