CARBOCYSTEINE

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Search structure


Synonyms	AHR-3053 Carbocistein Carbocisteine Carbocit Carbocysteine Carbocysteine dl-form Carbocysteine, dl- Dl-3-(carboxymethylthio)alanine L-carbocisteine L-carbocysteine LJ 206 LJ-206 Lisomucil Loviscol Methista Muciclar Mucocis Mucodyne Mucodyne fte Mucofan Mucolase Mucolex Mucopront NSC-14156 NSC-68427 Pectox Pulmoclase R05CB03 Reomucil Rhinathiol Siroxyl Transbronchin
Status
Molecule Category	UNKNOWN
UNII	740J2QX53R
EPA CompTox	DTXSID30110060


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	GBFLZEXEOZUWRN-VKHMYHEASA-N
Smiles	N[C@@H](CSCC(=O)O)C(=O)O
InChI	InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C5H9NO4S
Molecular Weight	179.2
AlogP	-0.78
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	100.62
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity	Reference
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	0.3 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	33.32 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	0.4529 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.11 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.14 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.11 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.14 %

Cross References

Resources	Reference
ChEBI	16163
ChEMBL	CHEMBL396416
DrugBank	DB04339
DrugCentral	4160
FDA SRS	740J2QX53R
KEGG	C03727
PDB	CCS
PubChem	193653
SureChEMBL	SCHEMBL20854
ZINC	ZINC000001529732

CONTENTS

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).