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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.