Details of the Drug

General Information of Drug (ID: DM5KZ74)

Drug Name
1-(biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
Synonyms CHEMBL1086332; 1-(biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea; SCHEMBL13527422
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 351.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H29N3O
IUPAC Name
1-(4-phenylphenyl)-3-(4-piperidin-1-ylbutyl)urea
Canonical SMILES
C1CCN(CC1)CCCCNC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H29N3O/c26-22(23-15-5-8-18-25-16-6-2-7-17-25)24-21-13-11-20(12-14-21)19-9-3-1-4-10-19/h1,3-4,9-14H,2,5-8,15-18H2,(H2,23,24,26)
InChIKey
MUIUUGJVKFYPIF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46831055
TTD ID
D02OYL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 3A receptor (HTR3A) DTT HTR3A 6.60E-01 1.08E-02 0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel alpha-7 nicotinic acetylcholine receptor agonists containing a urea moiety: identification and characterization of the potent, selective, and... J Med Chem. 2010 Jun 10;53(11):4379-89.