KD7040

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Search structure


Synonyms	Kd7040
Status
Molecule Category	Free-form

Structure


InChI Key	ZJFFPGMGWOEQLF-UHFFFAOYSA-N
Smiles	CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChI	InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H20N6O2S
Molecular Weight	372.45
AlogP	2.07
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	77.33
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	26.0

Pharmacology

Mechanism of Action	Action	Reference
Nitric oxide synthase, inducible inhibitor	INHIBITOR	PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	8	7	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	8	7	-	-	-

Target Conservation


Protein: Nitric oxide synthase, inducible Description: Nitric oxide synthase, inducible Organism : Homo sapiens P35228 ENSG00000007171

Cross References

Resources	Reference
ChEMBL	CHEMBL1911882
SureChEMBL	SCHEMBL3560291
ZINC	ZINC000035277161

CONTENTS

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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Last update: Monday, 23^rd March 2026