Details of the Drug

General Information of Drug (ID: DMZNM2K)

Drug Name
PNU-109291
Synonyms U-109291
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) 409.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H31N3O3
IUPAC Name
(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
Canonical SMILES
CNC(=O)C1=CC2=C(C=C1)[C@@H](OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)OC
InChI
InChI=1S/C24H31N3O3/c1-25-24(28)19-3-8-22-18(17-19)10-16-30-23(22)9-11-26-12-14-27(15-13-26)20-4-6-21(29-2)7-5-20/h3-8,17,23H,9-16H2,1-2H3,(H,25,28)/t23-/m0/s1
InChIKey
UDLSEQDYARNKTL-QHCPKHFHSA-N
Cross-matching ID
PubChem CID
9909448
ChEBI ID
CHEMBL71838
CAS Number
187665-60-7
TTD ID
D0T1SF
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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: 3228).
2 Role of 5-HT(1) receptor subtypes in the modulation of pain and synaptic transmission in rat spinal superficial dorsal horn. Br J Pharmacol. 2012 Mar;165(6):1956-65.