Details of the Drug

General Information of Drug (ID: DMALK7F)

Drug Name
KW-5092
Synonyms
Propanedinitrile, (1-(2-(((5-(1-piperidinylmethyl)-2-furanyl)methyl)amino)ethyl)-2-imidazolidinylidene)-, (E)-2-butenedioate (1:1); Propanedinitrile, (1-(2-(((5-(1-piperidinylmethyl)-2-furanyl)methyl)amino)etyhyl)-2-imidazolidinylidene)-, (E)-2-butenedioate (1:1); 135017-85-5; C19H26N6O.C4H4O4; AC1O5RKQ; LS-120041; (1-(2-(((5-(piperidinomethyl)-2-furanyl)methyl)amino)ethyl)-2-imidazolidinylidene)propanedinitrile fumarate
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 470.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 11
Chemical Identifiers
Formula
C23H30N6O5
IUPAC Name
(E)-but-2-enedioic acid;2-[1-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
Canonical SMILES
C1CCN(CC1)CC2=CC=C(O2)CNCCN3CCNC3=C(C#N)C#N.C(=C/C(=O)O)\\C(=O)O
InChI
InChI=1S/C19H26N6O.C4H4O4/c20-12-16(13-21)19-23-7-11-25(19)10-6-22-14-17-4-5-18(26-17)15-24-8-2-1-3-9-24;5-3(6)1-2-4(7)8/h4-5,22-23H,1-3,6-11,14-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
ULJCVCIVEVXIKD-WLHGVMLRSA-N
Cross-matching ID
PubChem CID
6439389
CAS Number
135017-85-5
TTD ID
D08ZRR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Oral administration of KW-5092, a novel gastroprokinetic agent with acetylcholinesterase inhibitory and acetylcholine release enhancing activities, causes a dose-dependent increase in the blood acetylcholine content of beagle dogs. Neurosci Lett. 1997 Mar 28;225(1):25-8.