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]
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
PubChem CID
3047323
CAS Number
63233-46-5
TTD ID
D01DPD
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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.