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TMC310911

CAT: 0013-GTR19202987-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19202987-01Size:25 mg
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Description
TMC310911 is a potent, orally bioavailable HIV-1 protease inhibitor effective against wild-type and a broad spectrum of recombinant HIV-1 isolates (EC50 2.2-14.2 nM) . It is a valuable research tool for investigating antiviral mechanisms and resistance profiles in both cellular and animal models of HIV infection.
CAS Number
1000287-05-7
Field of Research
Infectious Disease & Virology, Protein Biochemistry
Smiles
[H][C@@]12CCO[C@]1 ([H]) OC[C@@H]2OC (=O) N[C@@H] (Cc1ccccc1) [C@H] (O) CN (CC (C) C) S (=O) (=O) c1ccc2nc (NC3CCN (CC3) C3CCCC3) sc2c1
Molecular Formula
C38H53N5O7S2
Molecular Weight
755.99
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3R,3aS,6aR)-Hexahydrofuro(2,3-b)furan-3-yl N-((1S,2R)-3-(((2-((1-cyclopentyl-4-piperidinyl)amino)-6-benzothiazolyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate

TMC-310911 (also known as ASC-09) is a novel investigational protease inhibitor (PI) that is structurally similar to the currently available [darunavir]. 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. 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.

CAS Number1000287-05-7
PubChem CID53361968
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
Molecular FormulaC38H53N5O7S2
Molecular Weight756.0
XLogP6.3
Topological Polar Surface Area179
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count52
Formal Charge0
Complexity1250
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
InChI
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
JQUNFHFWXCXPRK-AMMMHQJVSA-N
Chemical Structure
2D Structure
2D structure of (3R,3aS,6aR)-Hexahydrofuro(2,3-b)furan-3-yl N-((1S,2R)-3-(((2-((1-cyclopentyl-4-piperidinyl)amino)-6-benzothiazolyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate
CAS: 1000287-05-7
CID: 53361968
Formula: C38H53N5O7S2
MW: 756.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight756.0
XLogP36.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass755.33864139
Monoisotopic Mass755.33864139
Topological Polar Surface Area179 Ų
Heavy Atom Count52
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5770096TMC310911

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