EcoDrugPlus


Synonyms	AL 20 [AS HYDROCHLORIDE] AL-20 FREE BASE Clemizole Clemizole hydrochloride NSC-46261
Status
Molecule Category	Free-form
UNII	T97CB3796L
EPA CompTox	DTXSID0046939

Synonyms

AL 20 [AS HYDROCHLORIDE]

AL-20 FREE BASE

Clemizole

Clemizole hydrochloride

NSC-46261

Status

Molecule Category

Free-form

UNII

T97CB3796L

EPA CompTox

DTXSID0046939


InChI Key	CJXAEXPPLWQRFR-UHFFFAOYSA-N
Smiles	Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChI	InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2

InChI Key

CJXAEXPPLWQRFR-UHFFFAOYSA-N

Smiles

Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1

InChI

InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2

Property Name	Value
Molecular Formula	C19H20ClN3
Molecular Weight	325.84
AlogP	4.33
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	21.06
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H20ClN3

Molecular Weight

325.84

AlogP

4.33

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

21.06

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

23.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Hepatitis C virus	-	24	-	-	-
Hepatitis C virus JFH-1	-	-	-	-	23.4

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Hepatitis C virus

Hepatitis C virus JFH-1

23.4

Resources	Reference
ChEBI	52140
ChEMBL	CHEMBL1407943
DrugBank	DB15932
DrugCentral	672
FDA SRS	T97CB3796L
Guide to Pharmacology	10285
PDB	GX0
PubChem	2782
SureChEMBL	SCHEMBL29938
ZINC	ZINC000000057260

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Guide to Pharmacology

PDB

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CLEMIZOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References