DICYCLOMINE

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Search structure


Synonyms	Bentyl Dicyclomine Dicycloverine Dicymine Kolantyl
Status
Molecule Category	Free-form
UNII	4KV4X8IF6V
EPA CompTox	DTXSID1022926


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

Structure


InChI Key	CURUTKGFNZGFSE-UHFFFAOYSA-N
Smiles	CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChI	InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H35NO2
Molecular Weight	309.49
AlogP	4.4
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	29.54
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat cortex homogenates	Rattus norvegicus	2.47 nM
Displacement of [3H](-)-quinuclidinyl benzilate(QNB) from muscarinic (M2) receptor in rat heart homogenates	Rattus norvegicus	47.3 nM
Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex at 10 uM	Cavia porcellus	75.0 %
DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)	None	3.463 nM		DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)	None	0.834 nM
DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)	None	46.0 nM		DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)	None	16.0 nM
DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)	None	4.375 nM		DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)	None	0.927 nM
DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine)	None	2.947 nM		DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine)	None	0.411 nM
DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine)	None	2.382 nM		DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine)	None	1.711 nM
DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)	None	240.0 nM		DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)	None	69.0 nM
DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)	None	828.0 nM
DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)	None	468.0 nM		DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)	None	245.0 nM
DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)	None	4.89 nM		DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)	None	2.055 nM
DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil)	Rattus norvegicus	471.0 nM		DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil)	Rattus norvegicus	290.0 nM
DRUGMATRIX: Calcium Channel Type L, Phenylalkylamine radioligand binding (ligand: [3H] (-)-Desmethoxyverapamil (D-888))	Rattus norvegicus	110.0 nM		DRUGMATRIX: Calcium Channel Type L, Phenylalkylamine radioligand binding (ligand: [3H] (-)-Desmethoxyverapamil (D-888))	Rattus norvegicus	107.0 nM
DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)	None	411.0 nM
Inhibition of muscarinic acetylcholine receptor in rat cortex	Rattus norvegicus	4.6 nM

Cross References

Resources	Reference
ChEBI	4514
ChEMBL	CHEMBL1123
DrugBank	DB00804
DrugCentral	868
FDA SRS	4KV4X8IF6V
Human Metabolome Database	HMDB0014942
Guide to Pharmacology	355
KEGG	C06951
PharmGKB	PA164744928
SureChEMBL	SCHEMBL3317
ZINC	ZINC000001530613

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).