EcoDrugPlus


Synonyms	Cyclobenzaprine Flexeril MK-130 (AS THE BASE) TNX-102
Status
Molecule Category	Free-form
ATC	M03BX08
UNII	69O5WQQ5TI
EPA CompTox	DTXSID0046933


InChI Key	JURKNVYFZMSNLP-UHFFFAOYSA-N
Smiles	CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
InChI	InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3

Property Name	Value
Molecular Formula	C20H21N
Molecular Weight	275.4
AlogP	4.55
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	3.24
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	21.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor	-	-	-	-	95-98

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	95-98

Resources	Reference
ChEBI	3996
ChEMBL	CHEMBL669
DrugBank	DB00924
DrugCentral	751
FDA SRS	69O5WQQ5TI
Human Metabolome Database	HMDB0015060
Guide to Pharmacology	7152
KEGG	C06931
PharmGKB	PA449160
PubChem	2895
SureChEMBL	SCHEMBL38527
ZINC	ZINC000000968263

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

CYCLOBENZAPRINE

Structure

Physicochemical Descriptors

Pharmacology

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