UK-396,082

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Search structure


Synonyms	UK 396082 UK-396082 Uk-396,082
Status
Molecule Category	Free-form
UNII	2Q5861SUIG
EPA CompTox	DTXSID70193074

Structure


InChI Key	OTDGPKRCQXSTPV-JTQLQIEISA-N
Smiles	CCCn1cnc(C[C@H](CCCN)C(=O)O)c1
InChI	InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H21N3O2
Molecular Weight	239.32
AlogP	1.28
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	81.14
Molecular species	ZWITTERION
Aromatic Rings	1.0
Heavy Atoms	17.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MC clan Metallo protease M14A subfamily	-	450	-	10-206	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	450	-	10-206	-
Oryctolagus cuniculus	-	-	-	-	36-37
Sus scrofa	-	-	-	206	-

Cross References

Resources	Reference
CAS NUMBER	400044-47-5
ChEMBL	CHEMBL398110
DrugBank	DB12099
FDA SRS	2Q5861SUIG
Guide to Pharmacology	8657
PDB	720
PubChem	11241908
SureChEMBL	SCHEMBL3841442
ZINC	ZINC000001910640

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

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 27^th July 2026