EcoDrugPlus


Synonyms	Cystamine
Molecule Category	Free-form
UNII	R110LV8L02
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Cystamine

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	APQPRKLAWCIJEK-UHFFFAOYSA-N
Smiles	NCCSSCCN
InChI	InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2

InChI Key

APQPRKLAWCIJEK-UHFFFAOYSA-N

Smiles

NCCSSCCN

InChI

InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2

Property Name	Value
Molecular Formula	C4H12N2S2
Molecular Weight	152.28
AlogP	-0.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	102.64
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H12N2S2

Molecular Weight

152.28

AlogP

-0.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

102.64

Molecular species

BASE

Aromatic Rings

0.0

Heavy Atoms

8.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Setaria cervi	-	-	-	-	19

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Setaria cervi

Resources	Reference
ChEMBL	CHEMBL61350
FDA SRS	R110LV8L02
PubChem	2915
SureChEMBL	SCHEMBL43866

Resources

Reference

ChEMBL

FDA SRS

PubChem

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

CYSTAMINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References