EcoDrugPlus


Synonyms	J2.179.155E T-817 maleate T-817MA T-817ma
Status
Molecule Category	Mixture
UNII	0LB9F7I5P3

Synonyms

J2.179.155E

T-817 maleate

T-817MA

T-817ma

Status

Molecule Category

Mixture

UNII

0LB9F7I5P3


InChI Key	RLUCYBFCLXANSO-BTJKTKAUSA-N
Smiles	O=C(O)/C=C\C(=O)O.OC1CN(CCCOCCc2ccc3sccc3c2)C1
InChI	InChI=1S/C16H21NO2S.C4H4O4/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16;5-3(6)1-2-4(7)8/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChI Key

RLUCYBFCLXANSO-BTJKTKAUSA-N

Smiles

O=C(O)/C=C\C(=O)O.OC1CN(CCCOCCc2ccc3sccc3c2)C1

InChI

InChI=1S/C16H21NO2S.C4H4O4/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16;5-3(6)1-2-4(7)8/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-

Property Name	Value
Molecular Formula	C20H25NO6S
Molecular Weight	407.49
AlogP	2.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	32.7
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C20H25NO6S

Molecular Weight

407.49

AlogP

2.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

32.7

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

20.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor	-	-	-	16	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Membrane receptor

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	16	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

Resources	Reference
ChEMBL	CHEMBL4297438
FDA SRS	0LB9F7I5P3
PubChem	11338749
SureChEMBL	SCHEMBL48064

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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...

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Last update: Monday, 3 November 2025

T-817 MALEATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References