Details of the Drug

General Information of Drug (ID: DM3OJP0)

Drug Name
CP-122288
Synonyms N-Methyl-3-[1-methylpyrrolidin-2(R)-ylmethyl]-1H-indol-5-ylmethylsulfonamide; 5-(Methylaminosulfonylmethyl)-3-[1-methylpyrrolidin-2(R)-ylmethyl]-1H-indole
Indication
Disease Entry ICD 11 Status REF
Migraine 8A80 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 321.4
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H23N3O2S
IUPAC Name
N-methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]methanesulfonamide
Canonical SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2C[C@H]3CCCN3C
InChI
InChI=1S/C16H23N3O2S/c1-17-22(20,21)11-12-5-6-16-15(8-12)13(10-18-16)9-14-4-3-7-19(14)2/h5-6,8,10,14,17-18H,3-4,7,9,11H2,1-2H3/t14-/m1/s1
InChIKey
BWQZTHPHLITOOZ-CQSZACIVSA-N
Cross-matching ID
PubChem CID
132552
ChEBI ID
CHEMBL159332
CAS Number
143321-74-8
TTD ID
D0SU1F
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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: 110).
2 The 5-HT1D receptor antagonist GR-127,935 prevents inhibitory effects of sumatriptan but not CP-122,288 and 5-CT on neurogenic plasma extravasation within guinea pig dura mater. Neuropharmacology. 1997 Jan;36(1):83-91.