AVORALSTAT

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Search structure


Synonyms	Avoralstat BCX-4161
Status
Molecule Category	Free-form
UNII	UX17773O15

Structure


InChI Key	TUWMKPVJGGWGNL-UHFFFAOYSA-N
Smiles	C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC
InChI	InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H27N5O5
Molecular Weight	513.55
AlogP	3.77
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	167.49
Molecular species	ZWITTERION
Aromatic Rings	3.0
Heavy Atoms	38.0

Pharmacology

Mechanism of Action	Action	Reference
Plasma kallikrein inhibitor	INHIBITOR	PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily	-	-	-	0.26	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	0.26	-

Target Conservation


Protein: Plasma kallikrein Description: Plasma kallikrein Organism : Homo sapiens P03952 ENSG00000164344

Cross References

Resources	Reference
ChEMBL	CHEMBL4297502
DrugBank	DB12120
FDA SRS	UX17773O15
PDB	DJY
PubChem	86566678
SureChEMBL	SCHEMBL17513082

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025