Details of the Drug

General Information of Drug (ID: DMKBILF)

Drug Name

UK-78282

Synonyms

UK-78282; CHEMBL9653; AC1LCVJE; UK 78282; UK-78282 monohydrochloride; CHEBI:35042; C13848; 4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine; ZINC3798289; DNC004154; BDBM50098785; NCGC00370962-01; AJ-45641; RT-016190; J-006878

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

429.6

Logarithm of the Partition Coefficient (xlogp)

6.3

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C29H35NO2
IUPAC Name: 4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine
Canonical SMILES: COC1=CC=C(C=C1)CCCN2CCC(CC2)COC(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C29H35NO2/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-17,25,29H,8-9,18-23H2,1H3
InChIKey: WRTXEGOLODUQIE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 656768
ChEBI ID: CHEBI:35042
TTD ID: D0G1VS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated potassium channel Kv1.3 (KCNA3)	TTY3UE6	KCNA3_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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 800009179)
2	Angular methoxy-substituted furo- and pyranoquinolinones as blockers of the voltage-gated potassium channel Kv1.3. J Med Chem. 2001 Apr 12;44(8):1249-56.