ETHAMBUTOL HYDROCHLORIDE

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Search structure


Trade Names	ETHAMBUTOL HYDROCHLORIDE MYAMBUTOL
Synonyms	CL 40881 CL-40881 Dadibutol Dexambutol Ebutol Etapiam Ethambutol dihydrochloride Ethambutol hcl Ethambutol hydrochloride Ethambutoli hydrochloridum Etibi Myambutol Mycobutol Mynah 200 Mynah 250 Mynah 300 Mynah 365 NSC-757022 Servambutol Tambutol Tibutol
Status
Molecule Category	Salt-form
UNII	QE4VW5FO07
EPA CompTox	DTXSID4045345
Parent Compound:	ETHAMBUTOL


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

Structure


InChI Key	AUAHHJJRFHRVPV-BZDVOYDHSA-N
Smiles	CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl
InChI	InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H26Cl2N2O2
Molecular Weight	277.24
AlogP	-0.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	64.52
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	14.0

Bioactivity

Mechanism of Action	Action	Reference
Arabinosyltransferase A inhibitor	INHIBITOR	PubMed PubMed PubMed PubMed PubMed PubMed Wikipedia

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCC subfamily	-	88200	-	-	-

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	8.87 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	21.74 %
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	0.05 %		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	0.05 %

Cross References

Resources	Reference
ChEBI	4878
ChEMBL	CHEMBL3140361
FDA SRS	QE4VW5FO07
PubChem	14051
SureChEMBL	SCHEMBL650049

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).