EcoDrugPlus


Synonyms	Crenigacestat JSMD-194 JSMD194 LY-3039478 LY3039478
Status
Molecule Category	Free-form
UNII	923X28214S

Synonyms

Crenigacestat

JSMD-194

JSMD194

LY-3039478

LY3039478

Status

Molecule Category

Free-form

UNII

923X28214S


InChI Key	YCBAQKQAINQRFW-UGSOOPFHSA-N
Smiles	C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21
InChI	InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1

InChI Key

YCBAQKQAINQRFW-UGSOOPFHSA-N

Smiles

C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21

InChI

InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1

Property Name	Value
Molecular Formula	C22H23F3N4O4
Molecular Weight	464.44
AlogP	2.09
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	111.63
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C22H23F3N4O4

Molecular Weight

464.44

AlogP

2.09

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

111.63

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

33.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.1-5.95	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.1-5.95

Resources	Reference
ChEMBL	CHEMBL2338397
DrugBank	DB12050
FDA SRS	923X28214S
PubChem	71236992
SureChEMBL	SCHEMBL14657256
ZINC	ZINC000095586643

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC

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

CRENIGACESTAT

Structure

Physicochemical Descriptors

Pharmacology

Cross References