Details of the Drug

General Information of Drug (ID: DMFAUGP)

Drug Name
ML213
Synonyms ML 213; ML-213
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 257.37
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C17H23NO
IUPAC Name
N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
Canonical SMILES
CC1=CC(=C(C(=C1)C)NC(=O)C2CC3CCC2C3)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)
InChIKey
SIQGKPGBLYKQBB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3111211
ChEBI ID
CHEMBL91537
CAS Number
489402-47-3
TTD ID
D0XY2M
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated potassium channel Kv7.4 (KCNQ4) TT8HGRW KCNQ4_HUMAN Activator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7665).
2 Discovery, Synthesis, and Structure Activity Relationship of a Series of N-Aryl- bicyclo[2.2.1]heptane-2-carboxamides: Characterization of ML213 as a Novel KCNQ2 and KCNQ4 Potassium Channel Opener. ACS Chem Neurosci. 2011 Oct 19;2(10):572-577.