EcoDrugPlus


Synonyms	Aldumastat G-504572 G504572 GLPG-1972 GLPG1972 Glpg1972 S-201086 S201086
Status
Molecule Category	Free-form
UNII	EI4HZ6P03E

Synonyms

Aldumastat

G-504572

G504572

GLPG-1972

GLPG1972

Glpg1972

S-201086

S201086

Status

Molecule Category

Free-form

UNII

EI4HZ6P03E


InChI Key	CMLVKUWQFZQPPS-YUNKPMOVSA-N
Smiles	C[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1
InChI	InChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1

InChI Key

CMLVKUWQFZQPPS-YUNKPMOVSA-N

Smiles

C[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1

InChI

InChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1

Property Name	Value
Molecular Formula	C20H24F2N4O3
Molecular Weight	406.43
AlogP	1.77
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	81.75
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H24F2N4O3

Molecular Weight

406.43

AlogP

1.77

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

81.75

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

29.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M12B subfamily	-	19-156	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M12B subfamily

19-156

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	19-156	-	-	-
Rattus norvegicus	-	23	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

19-156

Rattus norvegicus

Resources	Reference
ChEMBL	CHEMBL4650334
FDA SRS	EI4HZ6P03E

Resources

Reference

ChEMBL

CHEMBL4650334

FDA SRS

EI4HZ6P03E

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

ALDUMASTAT

Structure

Physicochemical Descriptors

Pharmacology

Cross References