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]
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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
CAS Number: 143321-74-8
TTD ID: D0SU1F

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.