Details of the Drug

General Information of Drug (ID: DMSJCKN)

Drug Name

PKR-A

Synonyms

PKR-A; SCHEMBL387975; GTPL6066; KQQGCZSZDMHKOX-UHFFFAOYSA-N; (-)-4-Benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylmorpholine-2-carboxamide; (+/-)-4-Benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylmorpholine-2-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

438.6

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C26H34N2O4
IUPAC Name: 4-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
Canonical SMILES: CC(C)CN(CC1=CC2=C(C=C1)OCCCO2)C(=O)C3CN(CCO3)CC4=CC=CC=C4
InChI: InChI=1S/C26H34N2O4/c1-20(2)16-28(18-22-9-10-23-24(15-22)31-13-6-12-30-23)26(29)25-19-27(11-14-32-25)17-21-7-4-3-5-8-21/h3-5,7-10,15,20,25H,6,11-14,16-19H2,1-2H3
InChIKey: KQQGCZSZDMHKOX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16122905
TTD ID: D03TIA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prokineticin receptor 2 (PKR2)	TTM67AX	PKR2_HUMAN	Antagonist	[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: 6066).
2	Prokineticin 2 is an endangering mediator of cerebral ischemic injury. Proc Natl Acad Sci U S A. 2012 Apr 3;109(14):5475-80.