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]
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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
CAS Number: 187665-65-2
TTD ID: D03SWH

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	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.