AV-4025 (hydrochloride)

CAT: 0804-HY-12373Size: 1 EachDry Ice: NoHazardous: No

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CAT#:0804-HY-12373Size:1 Each

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

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Description

AV-4025 hydrochloride (Compound 13a) is an orally active NS5A inhibitor. AV-4025 hydrochloride is active against the HCV replicon GT1b (EC50 = 0.003 nM) . AV-4025 hydrochloride can be used for research on hepatitis C infection[1].

CAS Number

1380290-35-6

UNSPSC

12352005

Target

HCV Protease; Influenza Virus

Related Pathways

Anti-infection; Metabolic Enzyme/Protease

Applications

COVID-19-anti-virus

Field of Research

Infection

Smiles

O=C([C@@H](NC(OC)=O)C(C)C)N1CCC[C@H]1C(N2)=NC=C2C3=CC=C(C#CC#CC4=CN=C([C@H]5N(C([C@H](C(C)C)NC(OC)=O)=O)CCC5)N4)C=C3.Cl.Cl

Molecular Formula

C38H48Cl2N8O6

Molecular Weight

783.74

References & Citations

[1]Ivachtchenko AV, et al. Discovery of novel highly potent hepatitis C virus NS5A inhibitor (AV4025) . J Med Chem. 2014 Sep 25;57 (18) :7716-30.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

Phase 1

Chemical Information

QZ6TX9L6AV

CAS Number	1380290-35-6
PubChem CID	92042817
IUPAC Name	methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
Molecular Formula	C38H48Cl2N8O6
Molecular Weight	783.7
Topological Polar Surface Area	175
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Heavy Atom Count	54
Formal Charge	0
Complexity	1420

SMILES

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C#CC#CC3=CC=C(C=C3)C4=CN=C(N4)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.Cl.Cl

InChI

InChI=1S/C38H46N8O6.2ClH/c1-23(2)31(43-37(49)51-5)35(47)45-19-9-13-29(45)33-39-21-27(41-33)12-8-7-11-25-15-17-26(18-16-25)28-22-40-34(42-28)30-14-10-20-46(30)36(48)32(24(3)4)44-38(50)52-6;;/h15-18,21-24,29-32H,9-10,13-14,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50);2*1H/t29-,30-,31-,32-;;/m0../s1

InChIKey

PGPSEWIAWDBVJK-NHOQVEDFSA-N

Chemical Structure

2D Structure

CAS: 1380290-35-6

CID: 92042817

Formula: C38H48Cl2N8O6

MW: 783.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	783.7
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Exact Mass	782.3073867
Monoisotopic Mass	782.3073867
Topological Polar Surface Area	175 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1420
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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AV-4025 (hydrochloride)

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