ADP-597

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Search structure


Synonyms	Adp-597 JNJ-38431055 Jnj-38431055
Status
Molecule Category	Free-form
UNII	345354O7AT
EPA CompTox	DTXSID10237885

Structure


InChI Key	WPDCHTSXOPUOII-UHFFFAOYSA-N
Smiles	COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChI	InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H29N5O6S
Molecular Weight	479.56
AlogP	2.72
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	132.84
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	33.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR)	46-421	-	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	46-46	-	-	-	-
Rattus norvegicus	421-421	-	-	-	-

Cross References

Resources	Reference
CAS NUMBER	897732-93-3
ChEMBL	CHEMBL1951032
DrugBank	DB12084
FDA SRS	345354O7AT
Guide to Pharmacology	5727
PubChem	11691484
SureChEMBL	SCHEMBL386884
ZINC	ZINC000038256220

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, 27^th July 2026