EcoDrugPlus


Synonyms	Jtk-853
Status
Molecule Category	Free-form
UNII	WDX8QQD13B
EPA CompTox	DTXSID60241836

Synonyms

Jtk-853

Status

Molecule Category

Free-form

UNII

WDX8QQD13B

EPA CompTox

DTXSID60241836


InChI Key	JQLOVYLALGSISI-HXUWFJFHSA-N
Smiles	O=C(NCc1ccc(OC(F)(F)F)c(F)c1)[C@H]1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChI	InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1

InChI Key

JQLOVYLALGSISI-HXUWFJFHSA-N

Smiles

O=C(NCc1ccc(OC(F)(F)F)c(F)c1)[C@H]1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1

InChI

InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1

Property Name	Value
Molecular Formula	C28H23F7N6O4S2
Molecular Weight	704.65
AlogP	5.22
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	117.62
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C28H23F7N6O4S2

Molecular Weight

704.65

AlogP

5.22

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

117.62

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	954389-09-4
ChEMBL	CHEMBL4297295
DrugBank	DB13095
FDA SRS	WDX8QQD13B
PDB	JT1
PubChem	57519700
SureChEMBL	SCHEMBL2440999
ZINC	ZINC000098209057

Resources

Reference

CAS NUMBER

ChEMBL

DrugBank

FDA SRS

PDB

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 27^th July 2026

JTK-853

Structure

Physicochemical Descriptors

Cross References