EcoDrugPlus


Synonyms	Stat3 inhibitor c188-9 Stat3 inhibitor tti-101 TTI-101 TTI101 Tti-101
Status
Molecule Category	Free-form
UNII	KZ3DLD11RQ

Synonyms

Stat3 inhibitor c188-9

Stat3 inhibitor tti-101

TTI-101

TTI101

Tti-101

Status

Molecule Category

Free-form

UNII

KZ3DLD11RQ


InChI Key	QDCJDYWGYVPBDO-UHFFFAOYSA-N
Smiles	COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1
InChI	InChI=1S/C27H21NO5S/c1-33-18-11-13-19(14-12-18)34(31,32)28-24-16-23(27(30)22-9-5-4-8-21(22)24)26-20-7-3-2-6-17(20)10-15-25(26)29/h2-16,28-30H,1H3

InChI Key

QDCJDYWGYVPBDO-UHFFFAOYSA-N

Smiles

COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1

InChI

InChI=1S/C27H21NO5S/c1-33-18-11-13-19(14-12-18)34(31,32)28-24-16-23(27(30)22-9-5-4-8-21(22)24)26-20-7-3-2-6-17(20)10-15-25(26)29/h2-16,28-30H,1H3

Property Name	Value
Molecular Formula	C27H21NO5S
Molecular Weight	471.53
AlogP	5.88
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	95.86
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C27H21NO5S

Molecular Weight

471.53

AlogP

5.88

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

95.86

Molecular species

NEUTRAL

Aromatic Rings

5.0

Heavy Atoms

34.0

Resources	Reference
ChEMBL	CHEMBL3392776
FDA SRS	KZ3DLD11RQ
PubChem	1324494
SureChEMBL	SCHEMBL16394007
ZINC	ZINC000001154831

Resources

Reference

ChEMBL

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

C-188-9

Structure

Physicochemical Descriptors

Cross References