AQD

Nemonapride

Created:	2017-07-21
Last modified:	2021-03-13

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2 entries where AQD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	2
Bond Count	55
Aromatic Bond Count	12

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Chemical Component Summary
Name	Nemonapride
Synonyms	N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
Systematic Name (OpenEye OEToolkits)	5-chloranyl-2-methoxy-4-(methylamino)-~{N}-[(2~{R},3~{R})-2-methyl-1-(phenylmethyl)pyrrolidin-3-yl]benzamide
Formula	C₂₁ H₂₆ Cl N₃ O₂
Molecular Weight	387.903
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1c(cc(c(c1)NC)Cl)C(=O)NC2CCN(C2C)Cc3ccccc3
SMILES	CACTVS	3.385	CNc1cc(OC)c(cc1Cl)C(=O)N[CH]2CCN(Cc3ccccc3)[CH]2C
SMILES	OpenEye OEToolkits	2.0.6	CC1C(CCN1Cc2ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl
Canonical SMILES	CACTVS	3.385	CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H]1[C@@H](CCN1Cc2ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl
InChI	InChI	1.03	InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1
InChIKey	InChI	1.03	KRVOJOCLBAAKSJ-RDTXWAMCSA-N

Drug Info: DrugBank

DrugBank ID	DB19314
Name	Nemonapride
Groups	investigational
Synonyms	Benzamide, 5-chloro-2-methoxy-4-(methylamino)-n-(2-methyl-1- (phenylmethyl)-3-pyrrolidinyl)-, cis-(+/-)- (+/-)-cis-n-(1-benzyl-2-methyl-3-pyrrolidinyl)-5-chloro-4-(methylamino)-o-anisamide Nemonapride Emonapride Emilace
Categories	Acids, Carbocyclic Amides Antipsychotic Agents Benzene Derivatives Benzoates Central Nervous System Agents Central Nervous System Depressants Dopamine Agents Dopamine Antagonists Neurotransmitter Agents Psychotropic Drugs Tranquilizing Agents
CAS number	75272-39-8

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
D(2) dopamine receptor	MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVF...	unknown	agonist

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