Details of the Drug

General Information of Drug (ID: DMLK5IM)

Drug Name
PNU-142633
Synonyms
PNU 142633; PNU-142633; 187665-65-2; UNII-B54P1BQ73L; B54P1BQ73L; CHEMBL441095; PNU-142633F; SCHEMBL6871704; CTK8E8481; DTXSID00431734; MolPort-023-276-296; ZINC13587959; BDBM50136471; AKOS024456892; NCGC00378553-01; 1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-; (1S)-1-[2-[4-[4-(AMINOCARBONYL)PHENYL]-1-PIPERAZINYL]ETHYL]-3,4-DIHYDRO-N-METHYL-1H-2-BENZOPYRAN-6-CARBOXAMIDE; RT-015081; KB-275102; B6906; J-012076
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) 422.5
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H30N4O3
IUPAC Name
(1S)-1-[2-[4-(4-carbamoylphenyl)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)C(=O)N
InChI
InChI=1S/C24H30N4O3/c1-26-24(30)19-4-7-21-18(16-19)9-15-31-22(21)8-10-27-11-13-28(14-12-27)20-5-2-17(3-6-20)23(25)29/h2-7,16,22H,8-15H2,1H3,(H2,25,29)(H,26,30)/t22-/m0/s1
InChIKey
PNTVCCRNJOGKGA-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
9845148
ChEBI ID
CHEMBL441095
CAS Number
187665-65-2
TTD ID
D03SWH
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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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800013927)
2 Further characterization of the 5-HT1 receptors mediating cardiac sympatho-inhibition in pithed rats: pharmacological correlation with the 5-HT1B a... Naunyn Schmiedebergs Arch Pharmacol. 2004 Feb;369(2):220-7.