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Zegruvirimat

CAT: 0013-GTR19221105-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221105-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Zegruvirimat is a small molecule antiviral agent with demonstrated activity in research settings. It is utilized in virology and drug discovery research, with studies investigating its efficacy in both in vitro assays and in vivo models against specific viral targets.
CAS Number
2122781-86-4
Field of Research
Infectious Disease & Virology
Smiles
[H][C@]12[C@@H] (CC[C@@]1 (CC[C@]1 (C) [C@]2 ([H]) CC[C@]2 ([H]) [C@@]3 (C) CC=C (C4=CC[C@] (COc5ncccc5C#N) (CC4) C (O) =O) C (C) (C) [C@]3 ([H]) CC[C@@]12C) NCCN1CCS (=O) (=O) CC1) C (C) =C
Molecular Formula
C49H70N4O5S
Molecular Weight
827.17
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Steroid pyridyl carboxylate derivative

Zegruvirimat is a small molecule drug. The usage of the INN stem '-virimat' in the name indicates that Zegruvirimat is a antiviral, disruptor of viral maturation. Zegruvirimat has a monoisotopic molecular weight of 826.51 Da.

CAS Number2122781-86-4
PubChem CID130343923
IUPAC Name(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
Molecular FormulaC49H70N4O5S
Molecular Weight827.2
XLogP6.4
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count59
Formal Charge0
Complexity1880
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=C(C5(C)C)C6=CC[C@@](CC6)(COC7=C(C=CC=N7)C#N)C(=O)O)C)C)NCCN8CCS(=O)(=O)CC8
InChI
InChI=1S/C49H70N4O5S/c1-33(2)36-14-21-49(52-25-26-53-27-29-59(56,57)30-28-53)23-22-46(6)38(41(36)49)10-11-40-45(5)17-15-37(44(3,4)39(45)16-18-47(40,46)7)34-12-19-48(20-13-34,43(54)55)32-58-42-35(31-50)9-8-24-51-42/h8-9,12,15,24,36,38-41,52H,1,10-11,13-14,16-23,25-30,32H2,2-7H3,(H,54,55)/t36-,38+,39-,40+,41+,45-,46+,47+,48+,49-/m0/s1
InChIKey
PQBROJOHKLMPKM-ARSQLJQHSA-N
Chemical Structure
2D Structure
2D structure of Steroid pyridyl carboxylate derivative
CAS: 2122781-86-4
CID: 130343923
Formula: C49H70N4O5S
MW: 827.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight827.2
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass826.50669252
Monoisotopic Mass826.50669252
Topological Polar Surface Area141 Ų
Heavy Atom Count59
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T74595-01Zegruvirimat

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