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
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL4177187
CAS Number
1160514-60-2
TTD ID
D0T7GC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.