EcoDrugPlus


Synonyms	Pac-1 Procaspase-activating compound 1
Status
Molecule Category	Free-form
UNII	9LIS8N0B2C
EPA CompTox	DTXSID30897425

Synonyms

Pac-1

Procaspase-activating compound 1

Status

Molecule Category

Free-form

UNII

9LIS8N0B2C

EPA CompTox

DTXSID30897425


InChI Key	YQNRVGJCPCNMKT-LFVJCYFKSA-N
Smiles	C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChI	InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+

InChI Key

YQNRVGJCPCNMKT-LFVJCYFKSA-N

Smiles

C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O

InChI

InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+

Property Name	Value
Molecular Formula	C23H28N4O2
Molecular Weight	392.5
AlogP	2.39
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	68.17
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H28N4O2

Molecular Weight

392.5

AlogP

2.39

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

68.17

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

29.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family	220	350-920	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family

220

350-920

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	3-970	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

3-970

Resources	Reference
CAS NUMBER	315183-21-2
ChEMBL	CHEMBL591429
DrugBank	DB13048
FDA SRS	9LIS8N0B2C
PubChem	9675990
SureChEMBL	SCHEMBL9104019
ZINC	ZINC000022916765

Resources

Reference

CAS NUMBER

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, 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

PAC-1

Structure

Physicochemical Descriptors

Pharmacology

Cross References