THENALIDINE


Synonyms	Thenaldine Thenalidine Thenophenopiperidine
Status
Molecule Category	Free-form
ATC	D04AA03 R06AX03
UNII	6U94N2D00F
EPA CompTox	DTXSID1048835


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

Structure


InChI Key	KLOHYVOVXOUKQI-UHFFFAOYSA-N
Smiles	CN1CCC(N(Cc2cccs2)c2ccccc2)CC1
InChI	InChI=1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H22N2S
Molecular Weight	286.44
AlogP	3.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	6.48
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	20.0

Bioactivity

Mechanism of Action	Action	Reference
Histamine H1 receptor antagonist	ANTAGONIST	PubMed PubMed PubMed PubMed


Protein: Histamine H1 receptor Description: Histamine H1 receptor Organism : Homo sapiens P35367 ENSG00000196639

Cross References

Resources	Reference
ChEBI	135187
ChEMBL	CHEMBL2105458
DrugBank	DB04826
DrugCentral	2617
FDA SRS	6U94N2D00F
PubChem	27901
SureChEMBL	SCHEMBL29498
ZINC	ZINC000000002146

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).