RLT

N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide

Created:	2009-12-28
Last modified:	2020-06-05

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7 entries where RLT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	11

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Chemical Component Summary
Name	N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide
Synonyms	RALTEGRAVIR, MK0518
Systematic Name (OpenEye OEToolkits)	N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
Formula	C₂₀ H₂₁ F N₆ O₅
Molecular Weight	444.416
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O
SMILES	OpenEye OEToolkits	1.7.0	Cc1nnc(o1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCc3ccc(cc3)F
Canonical SMILES	CACTVS	3.352	CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1nnc(o1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCc3ccc(cc3)F
InChI	InChI	1.03	InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
InChIKey	InChI	1.03	CZFFBEXEKNGXKS-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06817
Name	Raltegravir
Groups	approved
Description	Raltegravir is an antiretroviral drug produced by Merck & Co., used to treat HIV infection. It received approval by the U.S. Food and Drug Administration (FDA) on 12 October 2007, the first of a new class of HIV drugs, the integrase inhibitors, to receive such approval.
Synonyms	Raltegravir Raltegravir potassium
Brand Names	Raltegravir Potassium Isentress Hd Isentress Dutrebis
Indication	For the treatment of HIV-1 infection in conjunction with other antiretrovirals.
Categories	Agents Causing Muscle Toxicity Anti-HIV Agents Anti-Infective Agents Anti-Retroviral Agents Antiinfectives for Systemic Use Antiviral Agents Antivirals for Systemic Use Antivirals used in combination for the treatment of HIV infections Direct Acting Antivirals Enzyme Inhibitors HIV Integrase Inhibitors Human Immunodeficiency Virus Integrase Strand Transfer Inhibitor Integrase Inhibitors Pyrrolidines Pyrrolidinones UGT1A1 Substrates
ATC-Code	J05AR16 J05AJ01
CAS number	518048-05-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Integrase	FLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAM...	unknown	inhibitor
UDP-glucuronosyltransferase 1-1	MAVESQGGRPLVLGLLLCVLGPVVSHAGKILLIPVDGSHWLSMLGAIQQL...	unknown	substrate

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