TMC310911 - ≥99% , CAS No.1000287-05-7

CAS: 1000287-05-7 Cat. No.: T650777 Formule: C₃₈H₅₃N₅O₇S₂ Poids moléculaire: 755.99 PubChem CID: 53361968

GRADE & PURITY ≥99%

Synonyms

[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-benzyl-3-[[2-[(1-cyclopentyl-4-piperidyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate | Q27456657 | (3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

TMC310911 is a potent and orally active HIV type-1 (HIV-1) protease inhibitor with EC 50 values ranged from 2.2 nM to 14.2 nM for wild-type HIV-1 . TMC310911 has potent activity against a wide spectrum of recombinant HIV-1 isolates. TMC310911 has strong antiviral activity

In Vitro

For a panel of 2,011 recombinant isolates with decreased susceptibility to at least one of the currently approved protease inhibitors (PIs), the FC in TMC310911 EC 50 is ≤4 for 82% of isolates and ≤10 for 96% of isolates. The fold change (FC) in TMC310911 EC 50 is ≤4 and ≤10 for 72% and 94% of isolates with decreased susceptibility to Darunavir, respectively. In vitro resistance selection (IVRS) performed with r13025, a multiple-PI-resistant recombinant isolate, and TMC310911 selected for mutations L10F, I47V, and L90M (FC in TMC310911 EC 50 = 16). The TMC310911 EC 50 values against HIV-1/LAI and HIV-2/ROD in MT4 cells with EC 50 values of 14.2 nM and 2 nM, respectively, and HIV-1/LAI and HIV-1/SF2 in PBMCs with EC 50 values of 2.2 nM and 2.3 nM, respectively, and HIV-1/BaL in M/M cells with an EC 50 value of 13.9 nM. And the corresponding EC 90 values ranged from 5.0 to 94.7 nM. The TMC310911 CC 50 for MT4 cells is 9.9 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:EC50: 2.2-14.2 nM (Wild-type HIV-1)

Specifications

Synonymes

[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-benzyl-3-[[2-[(1-cyclopentyl-4-piperidyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate | Q27456657 | (3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

TMC310911 is a potent and orally active HIV type-1 (HIV-1) protease inhibitor with EC 50 values ranged from 2.2 nM to 14.2 nM for wild-type HIV-1 . TMC310911 has potent activity against a wide spectrum of recombinant HIV-1 isolates. TMC310911 has strong a

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)NC6CCN(CC6)C7CCCC7
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• InChIKey: JQUNFHFWXCXPRK-AMMMHQJVSA-N
• 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
• Isomères SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)NC6CCN(CC6)C7CCCC7
• CAS alternatif: 1000287-05-7
• PubChem CID: 53361968
• Termes d'entrée MeSH: ((3aS,4R,6aR)-2,3,3a,4,5,6a-Hexahydrofuro(2,3-b)furan-4-yl) N-((1S,2R)-1-benzyl-3-((2-((1-cyclopentyl-4-piperidyl)amino)-1,3-benzothiazol-6-yl)sulfonyl-isobutyl-amino)-2-hydroxy-propyl)carbamate;ASC-09;ASC09;TMC-310911;TMC310911
• Poids moléculaire: 755.99

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Amphetamines and derivatives Benzothiazoles Furofurans Secondary alkylarylamines 2-amino-1,3-thiazoles Piperidines Organosulfonamides Aminosulfonyl compounds Oxolanes Carbamate esters Heteroaromatic compounds Trialkylamines Secondary alcohols Oxacyclic compounds Acetals Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbutylamine - Amphetamine or derivatives - 1,3-benzothiazole - Furofuran - Secondary aliphatic/aromatic amine - Piperidine - Organosulfonic acid amide - 1,3-thiazol-2-amine - Azole - Oxolane - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiazole - Carbamic acid ester - Aminosulfonyl compound - Tertiary aliphatic amine - Secondary alcohol - Tertiary amine - Azacycle - Organoheterocyclic compound - Acetal - Oxacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Amine - Carbonyl group - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (non humaines)

SARS-CoV-2 (38078 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 100 mg/mL (132.28 mM; Need ultrasonic)
• Poids moléculaire: 756.000 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 15
• Exact Mass: 755.339 Da
• Monoisotopic Mass: 755.339 Da
• Topological Polar Surface Area: 179.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Références

1. Xiao Shujuan, Lu Xiaohui, Liu Hui, Gu Jiantao, Yu Shouwu, Tan Xiaoyao.  (2022)  High-flux nanofiltration membrane with modified highly dispersed MOF particles as nano filler.  WATER SCIENCE AND TECHNOLOGY,  86  (10): (2642-2657).  [PMID:] [10.2166/wst.2022.357]

Foire aux questions

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