EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z6RX3C7B5V

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z6RX3C7B5V


InChI Key	GVHKSMYWAFEEBI-UHFFFAOYSA-N
Smiles	COc1ccc2n(c(C)c(CC(=O)SCc3cccnc3)c2c1)C(=O)c4ccc(Cl)cc4
InChI	InChI=1S/C25H21ClN2O3S/c1-16-21(13-24(29)32-15-17-4-3-11-27-14-17)22-12-20(31-2)9-10-23(22)28(16)25(30)18-5-7-19(26)8-6-18/h3-12,14H,13,15H2,1-2H3

InChI Key

GVHKSMYWAFEEBI-UHFFFAOYSA-N

Smiles

COc1ccc2n(c(C)c(CC(=O)SCc3cccnc3)c2c1)C(=O)c4ccc(Cl)cc4

InChI

InChI=1S/C25H21ClN2O3S/c1-16-21(13-24(29)32-15-17-4-3-11-27-14-17)22-12-20(31-2)9-10-23(22)28(16)25(30)18-5-7-19(26)8-6-18/h3-12,14H,13,15H2,1-2H3

Property Name	Value
Molecular Formula	C25H21Cl1N2O3S1
Molecular Weight	464.1
AlogP	5.7
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	61.19
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C25H21Cl1N2O3S1

Molecular Weight

464.1

AlogP

5.7

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

61.19

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	79992-71-5
NORMAN SUSDAT
FDA SRS	Z6RX3C7B5V

Resources

Reference

CAS NUMBER

79992-71-5

NORMAN SUSDAT

FDA SRS

Z6RX3C7B5V

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

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