Details of the Drug

General Information of Drug (ID: DMZ0AKP)

Drug Name

4-(trifluoromethyl)biphenyl

Synonyms

4-(trifluoromethyl)biphenyl; 398-36-7; 4-trifluoromethylbiphenyl; 4-(Trifluoromethyl)-1,1'-biphenyl; 1-phenyl-4-(trifluoromethyl)benzene; 4-(Trifluoromethyl)-biphenyl; CHEMBL242993; 4-Phenylbenzotrifluoride; p-Trifluoromethylbiphenyl; SCHEMBL163728; CTK4I1963; DTXSID20432208; MolPort-005-937-883; 4-(a,a,a-Trifluoromethyl)biphenyl; ZINC2529931; STL555310; 2494AE; BDBM50220191; BBL101514; 1,1'-Biphenyl,4-(trifluoromethyl)-; AKOS005259545; MCULE-3710616152; AN-44717; DS-11883; AC-18838; AK326586; AB0077698; TR-015900; KB-195437

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): 1

Molecular Weight (mw)

222.2

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H9F3
IUPAC Name: 1-phenyl-4-(trifluoromethyl)benzene
Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F
InChI: InChI=1S/C13H9F3/c14-13(15,16)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKey: OUMKBAHMPRLISR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9877863
CAS Number: 398-36-7
TTD ID: D0N5OD

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)

MIA Detail

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.