Details of the Drug

General Information of Drug (ID: DML745Y)

Drug Name
10,10-difluoro TXA2
Synonyms 10,10-difluoro TXA2; GTPL6069; (Z)-7-[(1S,3R,4R,5R)-7,7-difluoro-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
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): 1 Molecular Weight (mw) 386.5
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H32F2O4
IUPAC Name
(Z)-7-[(1R,2R,3R,5S)-7,7-difluoro-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
Canonical SMILES
CCCCC[C@@H](/C=C/[C@H]1C[C@H]2C([C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O2)(F)F)O
InChI
InChI=1S/C21H32F2O4/c1-2-3-6-9-16(24)13-12-15-14-18-21(22,23)20(27-18)17(15)10-7-4-5-8-11-19(25)26/h4,7,12-13,15-18,20,24H,2-3,5-6,8-11,14H2,1H3,(H,25,26)/b7-4-,13-12+/t15-,16-,17+,18-,20+/m0/s1
InChIKey
CIYZUODQUHAGKZ-SCVXEUJASA-N
Cross-matching ID
PubChem CID
73755171
TTD ID
D0Q9SC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thromboxane A2 receptor (TBXA2R) TT2O84V TA2R_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thromboxane A2 receptor (TBXA2R) DTT TBXA2R 2.78E-04 -0.11 -0.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 6069).
2 Difluorothromboxane A2 and stereoisomers: stable derivatives of thromboxane A2 with differential effects on platelets and blood vessels. Proc Natl Acad Sci U S A. 1989 Jul;86(14):5600-4.