Details of the Drug

General Information of Drug (ID: DMDYQE2)

Drug Name

6-(3-(trifluoromethyl)phenyl)picolinonitrile

Synonyms

6-(3-(trifluoromethyl)phenyl)picolinonitrile; CHEMBL1210691; 833457-45-7; SCHEMBL9954071; CTK3D2833; DTXSID80678807; BDBM50322920; 6-[3-(Trifluoromethyl)phenyl]pyridine-2-carbonitrile; 2-Pyridinecarbonitrile, 6-[3-(trifluoromethyl)phenyl]-

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)

248.2

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H7F3N2
IUPAC Name: 6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C2=CC=CC(=N2)C#N
InChI: InChI=1S/C13H7F3N2/c14-13(15,16)10-4-1-3-9(7-10)12-6-2-5-11(8-17)18-12/h1-7H
InChIKey: FYQRYAIHFASLNM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 49863205
CAS Number: 833457-45-7
TTD ID: D01IFO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin S (CTSS)	TTUMQVO	CATS_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4507-10.