AVAGACESTAT

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Search structure


Synonyms	Avagacestat BMS 708163 BMS-708163 BMS-708163-01 BMS-70816301
Status
Molecule Category	Free-form
UNII	TQ44WWY45Q
EPA CompTox	DTXSID40150811

Structure


InChI Key	XEAOPVUAMONVLA-QGZVFWFLSA-N
Smiles	NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H17ClF4N4O4S
Molecular Weight	520.89
AlogP	3.92
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	119.39
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	34.0

Pharmacology

Mechanism of Action	Action	Reference
Gamma-secretase inhibitor	INHIBITOR	PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AD clan Aspartic protease A22A subfamily Aspartic protease A22A regulatory subfamily	-	0.13-1.5	-	-	-
Enzyme	-	0.13-1.5	-	-	-
Ion channel Other ion channel Miscellaneous ion channel Presenilin ER Ca2+ leak channel family	-	0.13-1.5	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	71	-	-	-
Homo sapiens	-	0.13-1.5	-	-	40-50

Target Conservation


Protein: Gamma-secretase Description: Presenilin-1 Organism : Homo sapiens P49768 ENSG00000080815











Protein: Gamma-secretase Description: Presenilin-2 Organism : Homo sapiens P49810 ENSG00000143801












Protein: Gamma-secretase Description: Gamma-secretase subunit APH-1B Organism : Homo sapiens Q8WW43 ENSG00000138613











Protein: Gamma-secretase Description: Nicastrin Organism : Homo sapiens Q92542 ENSG00000162736













Protein: Gamma-secretase Description: Gamma-secretase subunit APH-1A Organism : Homo sapiens Q96BI3 ENSG00000117362













Protein: Gamma-secretase Description: Gamma-secretase subunit PEN-2 Organism : Homo sapiens Q9NZ42 ENSG00000205155

Cross References

Resources	Reference
ChEMBL	CHEMBL1090771
DrugBank	DB11893
FDA SRS	TQ44WWY45Q
Guide to Pharmacology	6489
PDB	EN9
PubChem	46883536
SureChEMBL	SCHEMBL310019
ZINC	ZINC000043202993

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