Zegruvirimat

CAT: 0931-T74595-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T74595-01Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2122781-86-4

Target

Others, Antibiotic

Related Pathways

Others, Microbiology/Virology

Bioactivity

Zegruvirimat is an antiviral agent with demonstrated antiviral activity [1].

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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 Number	2122781-86-4
PubChem CID	130343923
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 Formula	C49H70N4O5S
Molecular Weight	827.2
XLogP	6.4
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Heavy Atom Count	59
Formal Charge	0
Complexity	1880

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

CAS: 2122781-86-4

CID: 130343923

Formula: C49H70N4O5S

MW: 827.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	827.2
XLogP3	6.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	826.50669252
Monoisotopic Mass	826.50669252
Topological Polar Surface Area	141 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	1880
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19221105-01	Zegruvirimat

Zegruvirimat

Chemical Information

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