TRAVOPROST


Trade Names	IZBA TRAVATAN TRAVATAN Z TRAVOPROST
Synonyms	AL-6221 Izba NSC-760366 Otx-tp Travatan Travatan z Travoprost
Status
Molecule Category	Free-form
ATC	S01EE04
UNII	WJ68R08KX9
EPA CompTox	DTXSID80896948


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	MKPLKVHSHYCHOC-AHTXBMBWSA-N
Smiles	CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChI	InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H35F3O6
Molecular Weight	500.55
AlogP	4.43
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	96.22
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	35.0

Bioactivity

Mechanism of Action	Action	Reference
Prostanoid FP receptor agonist	AGONIST	DailyMed


Protein: Prostanoid FP receptor Description: Prostaglandin F2-alpha receptor Organism : Homo sapiens P43088 ENSG00000122420

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)	-	-	-	-	0
Transporter Primary active transporter ATP-binding cassette ABCB subfamily	-	43900	-	-	-
Transporter Primary active transporter ATP-binding cassette ABCC subfamily	-	74000	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of CETP in rabbit serum at 10 uM after 1 hr by fluorescent cholesteryl esters transfer assay	Oryctolagus cuniculus	0.0 %

Cross References

Resources	Reference
ChEBI	746859
ChEMBL	CHEMBL1200799
DrugBank	DB00287
DrugCentral	2716
FDA SRS	WJ68R08KX9
Human Metabolome Database	HMDB0014432
Guide to Pharmacology	7102
PharmGKB	PA164781371
PubChem	5282226
SureChEMBL	SCHEMBL93818
ZINC	ZINC000004474682

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).