Details of the Drug

General Information of Drug (ID: DM3VNYQ)

Drug Name

Pyr3

Synonyms

1160514-60-2; GTPL4293; SCHEMBL12274132; CTK8E8091; DTXSID60719181; AOB5992; MolPort-023-276-923; Pyr3, > ZINC44607934; AKOS024457787; NCGC00370970-01; HY-108465; RT-017534; CS-0028846; B7494; J-003374; ethyl 1-[4-(trichloroprop-2-enamido)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate; 1-[4-(2,3,3-Trichloro-acryloylamino)-phenyl]-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester; Ethyl-1-(4-(2,3,3-trichloroacrylamide)phenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

456.6

Topological Polar Surface Area (xlogp)

4.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C16H11Cl3F3N3O3
IUPAC Name: ethyl 1-[4-(2,3,3-trichloroprop-2-enoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
Canonical SMILES: CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)NC(=O)C(=C(Cl)Cl)Cl)C(F)(F)F
InChI: InChI=1S/C16H11Cl3F3N3O3/c1-2-28-15(27)10-7-23-25(12(10)16(20,21)22)9-5-3-8(4-6-9)24-14(26)11(17)13(18)19/h3-7H,2H2,1H3,(H,24,26)
InChIKey: RZHGONNSASQOAY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 56964346
CAS Number: 1160514-60-2
TTD ID: D0T7GC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Short transient receptor potential channel 3 (TRPC3)	TTNVC34	TRPC3_HUMAN	Blocker (channel blocker)	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4293).
2	Selective and direct inhibition of TRPC3 channels underlies biological activities of a pyrazole compound. Proc Natl Acad Sci U S A. 2009 Mar 31;106(13):5400-5.
3	Mechanism of inhibition of TRPC cation channels by 2-aminoethoxydiphenylborane. Mol Pharmacol. 2005 Sep;68(3):758-62.
4	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 488).
5	Direct activation of human TRPC6 and TRPC3 channels by diacylglycerol. Nature. 1999 Jan 21;397(6716):259-63.
6	A functional link between store-operated and TRPC channels revealed by the 3,5-bis(trifluoromethyl)pyrazole derivative, BTP2. J Biol Chem. 2005 Mar 25;280(12):10997-1006.