EcoDrugPlus


Synonyms	Cpi 613 Cpi-613 Devimistat
Status
Molecule Category	Free-form
UNII	E76113IR49

Synonyms

Cpi 613

Cpi-613

Devimistat

Status

Molecule Category

Free-form

UNII

E76113IR49


InChI Key	ZYRLHJIMTROTBO-UHFFFAOYSA-N
Smiles	O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChI	InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)

InChI Key

ZYRLHJIMTROTBO-UHFFFAOYSA-N

Smiles

O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1

InChI

InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)

Property Name	Value
Molecular Formula	C22H28O2S2
Molecular Weight	388.6
AlogP	6.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	37.3
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H28O2S2

Molecular Weight

388.6

AlogP

6.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

37.3

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

26.0

Resources	Reference
ChEMBL	CHEMBL3186849
DrugBank	DB12109
FDA SRS	E76113IR49
SureChEMBL	SCHEMBL1062218

Resources

Reference

ChEMBL

DrugBank

FDA SRS

SureChEMBL

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

CPI 613

Structure

Physicochemical Descriptors

Cross References