Details of the Drug

General Information of Drug (ID: DMEIB69)

Drug Name

N-{4'-[(trifluoromethyl)thio]-4-biphenyl}urea

Synonyms

CHEMBL244511; SCHEMBL5434921; BDBM50220203

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

312.31

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H11F3N2OS
IUPAC Name: [4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]urea
Canonical SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)SC(F)(F)F)NC(=O)N
InChI: InChI=1S/C14H11F3N2OS/c15-14(16,17)21-12-7-3-10(4-8-12)9-1-5-11(6-2-9)19-13(18)20/h1-8H,(H3,18,19,20)
InChIKey: FHOBREWUJUOKGZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kinesin spindle messenger RNA (KIF11 mRNA)	TTBGTCW	KIF11_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel ATP-competitive kinesin spindle protein inhibitors. J Med Chem. 2007 Oct 4;50(20):4939-52.