Details of the Drug

General Information of Drug (ID: DM13D4E)

Drug Name
1-[bis(4-bromophenyl)methyl]-3-phenylthiourea
Synonyms CHEMBL224904; 1-[bis(4-bromophenyl)methyl]-3-phenylthiourea
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): 1 Molecular Weight (mw) 476.2
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C20H16Br2N2S
IUPAC Name
1-[bis(4-bromophenyl)methyl]-3-phenylthiourea
Canonical SMILES
C1=CC=C(C=C1)NC(=S)NC(C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H16Br2N2S/c21-16-10-6-14(7-11-16)19(15-8-12-17(22)13-9-15)24-20(25)23-18-4-2-1-3-5-18/h1-13,19H,(H2,23,24,25)
InChIKey
JQWBRSQRBYVWFQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11576518
TTD ID
D0LX4U

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_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
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 1-Benzhydryl-3-phenylurea and 1-benzhydryl-3-phenylthiourea derivatives: new templates among the CB1 cannabinoid receptor inverse agonists. J Med Chem. 2005 Nov 17;48(23):7486-90.