TAPENTADOL


Trade Names	TAPENTADOL
Synonyms	BN 200 (BASE) BN-200 CG-5503 CG5503 CG5503 (BASE) CG5503 IR NSC-759619 Tapentadol
Status
Molecule Category	Free-form
ATC	N02AX06
UNII	H8A007M585
EPA CompTox	DTXSID30170003


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

Structure


InChI Key	KWTWDQCKEHXFFR-SMDDNHRTSA-N
Smiles	CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C
InChI	InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H23NO
Molecular Weight	221.34
AlogP	3.08
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	23.47
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting	Homo sapiens	160.0 nM
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 1 hr by HTRF assay	Homo sapiens	670.0 nM

Related Entries

Environmental Exposure

Environmental Exposure Map

Countries
Croatia
Czech Republic
Germany
Slovakia
Slovenia

Cross References

Resources	Reference
ChEBI	135935
ChEMBL	CHEMBL1201776
DrugBank	DB06204
DrugCentral	4283
FDA SRS	H8A007M585
Guide to Pharmacology	7477
PharmGKB	PA166179720
PubChem	9838022
SureChEMBL	SCHEMBL116924
ZINC	ZINC000000020783

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).

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).