Details of the Drug

General Information of Drug (ID: DM8TJW3)

Drug Name
CFTRinh-172
Synonyms
CFTRinh-172; 307510-92-5; 4-({4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl)benzoic acid; 4-[4-oxo-2-thioxo-3-(3-trifluoromethyl-phenyl)-thiazolidin-(5z)-ylidenemethyl]-benzoic acid; 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid; AC1L9ZJU; CBMicro_044684; (inh)-172; SCHEMBL919042; GTPL4153; KS-00000NFK; CTK8F1370; CHEBI:131686; 5-[(4-carboxyphenyl)methylene]-2-thioxo-3-[(3-trifluoromethyl)phenyl]-4-thiazolidinone; HMS3653A11
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) 409.4
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H10F3NO3S2
IUPAC Name
4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
Canonical SMILES
C1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S)C(F)(F)F
InChI
InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)
InChIKey
JIMHYXZZCWVCMI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
504670
ChEBI ID
CHEMBL131686
CAS Number
307510-92-5
TTD ID
D0P3ZK
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
cAMP-dependent chloride channel (CFTR) TTRLZHP CFTR_HUMAN Blocker (channel blocker) [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Endoglin (ENG) OTL2LSMI EGLN_HUMAN Gene/Protein Processing [3]
Plasminogen activator inhibitor 1 (SERPINE1) OTT0MPQ3 PAI1_HUMAN Gene/Protein Processing [3]
Transforming growth factor beta-1 proprotein (TGFB1) OTV5XHVH TGFB1_HUMAN Gene/Protein Processing [3]
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: 4153).
2 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: 707).
3 CFTR dysfunction increases endoglin and TGF- signaling in airway epithelia. Physiol Rep. 2019 Feb;7(4):e13977. doi: 10.14814/phy2.13977.