CXQ Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API CXQ

benztropine

Created:	2017-12-13
Last modified:	2018-01-03

Find Related PDB Entry
2 entries where CXQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	3
Bond Count	51
Aromatic Bond Count	12

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	benztropine
Systematic Name (OpenEye OEToolkits)	(1~{S},5~{R})-3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
Formula	C21 H25 N O
Molecular Weight	307.429
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.6	CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4
Canonical SMILES	CACTVS	3.385	CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c3ccccc3)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4
InChI	InChI	1.03	InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+
InChIKey	InChI	1.03	GIJXKZJWITVLHI-PMOLBWCYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB00245
Name	Benzatropine
Groups	approved
Description	Benztropine, with the chemical formula 3alpha-diphenylmethoxytropane, is a tropane-based dopamine inhibitor used for the symptomatic treatment of Parkinson's disease. It is a combination molecule between a tropane ring, similar to cocaine, and a diphenyl ether from the dialkylpiperazines determined to be a dopamine uptake inhibitor since 1970. The generation of structure-activity relationships proved that benztropine derivatives with the presence of a chlorine substituent in the para position in one of the phenyl rings produces an increased potency for dopamine uptake inhibition as well as a decreased inhibition of serotonin and norepinephrine.[A37914] Benztropine was developed by USL Pharma and officially approved by the FDA on 1996.[L5500]
Synonyms	benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether 3α-(diphenylmethoxy)-1αH,5αH-tropane Benztropine Tropine benzohydryl ether 3α-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane Benzatropina Benzatropine mesylate 3-alpha-(diphenylmethoxy)tropane Benzatropine Benzatropinum 3endo-benzhydryloxytropane 3α-(diphenylmethoxy)tropane more
Brand Names	Cogentin Bensylate Tab 2mg Dom-benztropine Benztropine mesylate Cogentin Inj 1mg/ml Pdp-benztropine PMS-benztropine Tab 0.5mg Benztropine 2 Tab 2mg Benztropine Benztropine Mesylate PMS-benztropine 2mg/tab Cogentin Tab 2mg Benztropine Mesylate Injection, USP Benztropine Omega more
Indication	Benztropine is indicated to be used as an adjunct in the therapy of all forms of parkinsonism. It can also be used for the control of extrapyramidal disorders due to neuroleptic drugs.[T203] The extrapyramidal symptoms are defined as drug-induced disorders that include symptoms of dystonia, akathisia, parkinsonism, bradykinesia, tremors, and dyskinesia.[A175120] Parkinsonism is a general term that refers to the group of neurological disorders that produce symptoms similar to Parkinson's disease such as tremors, slow movement, and stiffness. The parkinsonism includes a large number of disorders and some of them have not been clearly defined.[L5509]
Categories	Agents producing tachycardia Alkaloids Anti-Dyskinesia Agents Anti-Parkinson Drugs Anticholinergic Agents Aza Compounds Central Nervous System Agents Cholinergic Agents Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 Substrates Dopamine Agents Dopamine Uptake Inhibitors Drugs that are Mainly Renally Excreted Ethers of Tropine or Tropine Derivatives Histamine Antagonists Histamine H1 Antagonists Histamine Receptor Antagonists Membrane Transport Modulators Muscarinic Antagonists Nervous System Neurotransmitter Agents Neurotransmitter Uptake Inhibitors Peripheral Nervous System Agents Potential QTc-Prolonging Agents QTc Prolonging Agents Tropanes more
ATC-Code	N04AC01
CAS number	86-13-5

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Muscarinic acetylcholine receptor M1	MNTSAPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISF...	unknown	antagonist
Sodium-dependent dopamine transporter	MSKSKCSVGLMSSVVAPAKEPNAVGPKEVELILVKEQNGVQLTSSTLTNP...	unknown	inhibitor
Histamine H1 receptor	MSLPNSSCLLEDKMCEGNKTTMASPQLMPLVVVLSTICLVTVGLNLLVLY...	unknown	antagonist
Sodium-dependent serotonin transporter	METTPLNSQKQLSACEDGEDCQENGVLQKVVPTPGDKVESGQISNGYSAV...	unknown	inhibitor
Sodium-dependent noradrenaline transporter	MLLARMNPQVQPENNGADTGPEQPLRARKTAELLVVKERNGVQCLLAPRD...	unknown	inhibitor
Albumin	MKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIA...	unknown	binder
View More

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
CCDC/CSD	BZTRMS, GOMREF

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