EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	KXAWWTRKLUADEM-UHFFFAOYSA-N
Smiles	Nc1nc(NCC(=O)NC(=S)Nc2nc3ccccc3s2)c4ncn(c4n1)S(=O)(=O)c5ccccc5
InChI	InChI=1S/C21H17N9O3S3/c22-19-27-17(16-18(28-19)30(11-24-16)36(32,33)12-6-2-1-3-7-12)23-10-15(31)26-20(34)29-21-25-13-8-4-5-9-14(13)35-21/h1-9,11H,10H2,(H3,22,23,27,28)(H2,25,26,29,31,34)

InChI Key

KXAWWTRKLUADEM-UHFFFAOYSA-N

Smiles

Nc1nc(NCC(=O)NC(=S)Nc2nc3ccccc3s2)c4ncn(c4n1)S(=O)(=O)c5ccccc5

InChI

InChI=1S/C21H17N9O3S3/c22-19-27-17(16-18(28-19)30(11-24-16)36(32,33)12-6-2-1-3-7-12)23-10-15(31)26-20(34)29-21-25-13-8-4-5-9-14(13)35-21/h1-9,11H,10H2,(H3,22,23,27,28)(H2,25,26,29,31,34)

Property Name	Value
Molecular Formula	C21H17N9O3S3
Molecular Weight	539.61
AlogP	3.66
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	238.52
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C21H17N9O3S3

Molecular Weight

539.61

AlogP

3.66

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

238.52

Molecular species

NEUTRAL

Aromatic Rings

5.0

Heavy Atoms

36.0

Resources	Reference
ChEMBL	CHEMBL2261579
PubChem	76312127

Resources

Reference

ChEMBL

CHEMBL2261579

PubChem

76312127

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

2-(2-AMINO-9-(PHENYLSULFONYL)-9H-PURIN-6-YLAMINO)-N-(BENZO[D]THIAZOL-2-YLCARBAMOTHIOYL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References