Details of the Drug

General Information of Drug (ID: DMTNVP4)

Drug Name
LY97241
Synonyms LY 97241; LY-97241
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): 2 Molecular Weight (mw) 320.5
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H32N2O2
IUPAC Name
N-ethyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine
Canonical SMILES
CCCCCCCN(CC)CCCCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C19H32N2O2/c1-3-5-6-7-9-16-20(4-2)17-10-8-11-18-12-14-19(15-13-18)21(22)23/h12-15H,3-11,16-17H2,1-2H3
InChIKey
YTYATOMQOOFRNA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
175064
ChEBI ID
CHEMBL182977
CAS Number
72456-63-4
TTD ID
D02WWM
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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 Kv10.1 (KCNH1) TT9XKUC KCNH1_HUMAN Blocker (channel blocker) [2]
Voltage-gated potassium channel Kv10.2 (KCNH5) TTX8LQ0 KCNH5_HUMAN Blocker (channel blocker) [3]
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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: 2606).
2 Inhibition of hEAG1 and hERG1 potassium channels by clofilium and its tertiary analogue LY97241. Br J Pharmacol. 2003 Jan;138(1):161-71.
3 Molecular determinants for high-affinity block of human EAG potassium channels by antiarrhythmic agents. Mol Pharmacol. 2004 May;65(5):1120-9.