EcoDrugPlus


Synonyms	Granotapide JTT-130 Jtt-130
Status
Molecule Category	Free-form
UNII	PSZ2YGB0DK

Synonyms

Granotapide

JTT-130

Jtt-130

Status

Molecule Category

Free-form

UNII

PSZ2YGB0DK


InChI Key	FPUQGCOBYOXAED-UHFFFAOYSA-N
Smiles	CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1
InChI	InChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)

InChI Key

FPUQGCOBYOXAED-UHFFFAOYSA-N

Smiles

CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1

InChI

InChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)

Property Name	Value
Molecular Formula	C39H37F3N2O8
Molecular Weight	718.73
AlogP	6.48
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	128.31
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C39H37F3N2O8

Molecular Weight

718.73

AlogP

6.48

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

128.31

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

52.0

Resources	Reference
ChEMBL	CHEMBL4297618
DrugBank	DB12934
FDA SRS	PSZ2YGB0DK
PubChem	11607299
SureChEMBL	SCHEMBL1484041
ZINC	ZINC000003926851

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

GRANOTAPIDE

Structure

Physicochemical Descriptors

Cross References