Details of the Drug

General Information of Drug (ID: DM76O23)

Drug Name

KW-6055

Synonyms

N-[3-Nitro-4-(2-pyridinylmethyl)phenyl]butanamide; 2-[4-(Butyrylamino)-2-nitrobenzyl]pyridine

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

299.32

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H17N3O3
IUPAC Name: N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]butanamide
Canonical SMILES: CCCC(=O)NC1=CC(=C(C=C1)CC2=CC=CC=N2)[N+](=O)[O-]
InChI: InChI=1S/C16H17N3O3/c1-2-5-16(20)18-14-8-7-12(15(11-14)19(21)22)10-13-6-3-4-9-17-13/h3-4,6-9,11H,2,5,10H2,1H3,(H,18,20)
InChIKey: CZKQVCYQBJJAGG-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholine release (Ach rele)	TTZJD1B	NOUNIPROTAC	Modulator	[2]

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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 800000699)
2	Effects of KW-6055, a novel benzylpyridine derivative, on central cholinergic systems. Nihon Yakurigaku Zasshi. 1992 Jun;99(6):435-43.