DANTROLENE


Synonyms	2-methylbenzoic acid anilide BAS-305 BAS-3050 BAS-3050F Bebenil Dantrolene F-368 Mebenil NSC-227402 NSC-26404 O-methylbenzanilide O-toluanilide SHA-458100
Status
Molecule Category	Free-form
ATC	M03CA01
UNII	F64QU97QCR


InChI Key	OZOMQRBLCMDCEG-VIZOYTHASA-N
Smiles	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChI	InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+

Property Name	Value
Molecular Formula	C14H10N4O5
Molecular Weight	314.26
AlogP	1.74
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	118.05
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	0.1-12.7

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Electrophorus electricus	-	-	-	-	0.1
Homo sapiens	59	-	-	-	12.7-94.2
Rattus norvegicus	-	-	-	-

Header

Compound Name

Maximum Phase

Compound Structure

Smile

Inchi

InchiKey

Compound Properties

Molecular Formula

Molecular Weight

ALogP

PSA

Resources	Reference
ChEMBL	CHEMBL1201288
DrugBank	DB01219
DrugCentral	780
FDA SRS	F64QU97QCR
Guide to Pharmacology	4172
KEGG	C06939
PubChem	6914273
SureChEMBL	SCHEMBL40893
ZINC	ZINC000002568036

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...

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Last update: Monday, 3 November 2025

DANTROLENE

Structure

Physicochemical Descriptors

Pharmacology

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