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

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.