74T

(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-p henylbutan-2-yl}carbamate

Created:	2011-03-22
Last modified:	2020-06-05

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1 entries where 74T is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	105
Chiral Atom Count	5
Bond Count	111
Aromatic Bond Count	16

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Chemical Component Summary
Name	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-p henylbutan-2-yl}carbamate
Synonyms	TMC310911
Systematic Name (OpenEye OEToolkits)	[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate
Formula	C₃₈ H₅₃ N₅ O₇ S₂
Molecular Weight	755.987
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC1C2CCOC2OC1)NC(Cc3ccccc3)C(O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(sc5c4)NC7CCN(C6CCCC6)CC7
SMILES	CACTVS	3.370	CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5nc(NC6CCN(CC6)C7CCCC7)sc5c4
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)sc(n5)NC6CCN(CC6)C7CCCC7
Canonical SMILES	CACTVS	3.370	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5nc(NC6CCN(CC6)C7CCCC7)sc5c4
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)sc(n5)NC6CCN(CC6)C7CCCC7
InChI	InChI	1.03	InChI=1S/C38H53N5O7S2/c1-25(2)22-43(23-33(44)32(20-26-8-4-3-5-9-26)41-38(45)50-34-24-49-36-30(34)16-19-48-36)52(46,47)29-12-13-31-35(21-29)51-37(40-31)39-27-14-17-42(18-15-27)28-10-6-7-11-28/h3-5,8-9,12-13,21,25,27-28,30,32-34,36,44H,6-7,10-11,14-20,22-24H2,1-2H3,(H,39,40)(H,41,45)/t30-,32-,33+,34-,36+/m0/s1
InChIKey	InChI	1.03	JQUNFHFWXCXPRK-AMMMHQJVSA-N

Drug Info: DrugBank

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

DrugBank ID	DB15623
Name	TMC-310911
Groups	investigational
Description	TMC-310911 (also known as ASC-09) is a novel investigational protease inhibitor (PI) that is structurally similar to the currently available [darunavir].[L12045] It is being investigated for use in HIV-1 infections. TMC-310911 has shown marked activity against a variety of HIV-1 strains, including multi-PI-resistant strains, and may be less likely to generate resistance, making it a potentially desirable therapy for both treatment-naive and PI-experienced patients.[L12045,A191643] TMC-310911 is currently being investigated, in combination with other HIV therapies and antivirals, as a potential treatment for COVID-19 caused by SARS-CoV-2.[L12012]
Synonyms	TMC-310911
Categories	Acids, Acyclic Amides Anti-HIV Agents Antiviral Agents Antivirals for Systemic Use Enzyme Inhibitors Experimental Unapproved Treatments for COVID-19 Heterocyclic Compounds, Fused-Ring HIV Protease Inhibitors Protease Inhibitors Sulfones Sulfur Compounds Thiazoles
CAS number	1000287-05-7

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
Gag-Pol polyprotein	MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...	unknown	inhibitor
HIV-1 protease	PQVTLWQRPIVTIKIGGQLKEALLDTGADDTVLEEMSLPGKWKPKMIGGI...	unknown	inhibitor

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