EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7069869

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7069869


InChI Key	GBVCFNGCJAGIKC-UHFFFAOYSA-N
Smiles	Cc1cc(NCCN2C(=O)c3c(cccc3)C2=O)ccc1N=Nc1nc2ccc(cc2s1)S(=O)(=O)C
InChI	InChI=1S/C25H21N5O4S2/c1-15-13-16(26-11-12-30-23(31)18-5-3-4-6-19(18)24(30)32)7-9-20(15)28-29-25-27-21-10-8-17(36(2,33)34)14-22(21)35-25/h3-10,13-14,26H,11-12H2,1-2H3/b29-28+

InChI Key

GBVCFNGCJAGIKC-UHFFFAOYSA-N

Smiles

Cc1cc(NCCN2C(=O)c3c(cccc3)C2=O)ccc1N=Nc1nc2ccc(cc2s1)S(=O)(=O)C

InChI

InChI=1S/C25H21N5O4S2/c1-15-13-16(26-11-12-30-23(31)18-5-3-4-6-19(18)24(30)32)7-9-20(15)28-29-25-27-21-10-8-17(36(2,33)34)14-22(21)35-25/h3-10,13-14,26H,11-12H2,1-2H3/b29-28+

Property Name	Value
Molecular Formula	C25H21N5O4S2
Molecular Weight	519.1
AlogP	5.13
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	121.16
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C25H21N5O4S2

Molecular Weight

519.1

AlogP

5.13

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

121.16

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	63467-13-0
NORMAN SUSDAT
PubChem	113252
ChemSpider	101499.0

Resources

Reference

CAS NUMBER

63467-13-0

NORMAN SUSDAT

PubChem

113252

ChemSpider

101499.0

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

1H-ISOINDOLE-1,3(2H)-DIONE, 2-[2-[[3-METHYL-4-[[6-(METHYLSULFONYL)-2-BENZOTHIAZOLYL]AZO]PHENYL]AMINO]ETHYL]-

Structure

Physicochemical Descriptors

Cross References