Details of the Drug

General Information of Drug (ID: DM2F4GT)

Drug Name
L-694247
Synonyms
137403-12-4; L-694,247; N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide; L-694247; L 694247; 2-[5-[3-(4-Methylsulfonylamino)benzyl-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethanamine; N-[4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide; Methanesulfonamide,N-[4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]-; Tocris-0781; Biomol-NT_000112; GTPL15; AC1L30BK
Indication
Disease Entry ICD 11 Status REF
Migraine 8A80 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 411.5
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H21N5O3S
IUPAC Name
N-[4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide
Canonical SMILES
CS(=O)(=O)NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC4=C(C=C3)NC=C4CCN
InChI
InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3
InChIKey
HKXMQLISPYELRD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
132059
ChEBI ID
CHEMBL39317
CAS Number
137403-12-4
TTD ID
D0G1RT
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Agonist [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: 15).
2 L-694,247: a potent 5-HT1D receptor agonist. Br J Pharmacol. 1993 Nov;110(3):1196-200.