ChemicalBook CAS DataBase List 1377049-84-7

1377049-84-7

Name	Velpatasvir
CAS	1377049-84-7
EINECS(EC#)	1592732-453-0
Molecular Formula	C49H54N8O8
MDL Number	MFCD28411371
Molecular Weight	883
MOL File	1377049-84-7.mol

Synonyms

GS 5816 CS-2204 Vipatavir Vipataivir Velpatasvir MFCD28411371 GS 5816;GS-5816 Velpatasvir API Velpatasvir(PVP) Unifiram (DM-232) Product:Velpatasvir GS-5816(Velpatasvir) velpatasvir(GS-5816) TIANFU CHEM Velpatasvir Velpatasvir (10mM in DMSO) Velpatasvir intermediate A13 Velpatasvir inteVelpatasvir intermediate A13rmediate A13 Carbamic acid, N-[(1R)-2-[(2S,4S)-2-[5-[1,11-dihydro-2-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4',3':6,7]naphth[1,2-d]imidazol-9-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)-1-pyrrolidinyl]-2-oxo- Velpatasvir (Carbamic acid, N-[(1R)-2-[(2S,4S)-2-[4-[1,11-dihydro-2-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4',3':6,7]naphth[1,2-d]imidazol-9-yl]-1H- imidazol-2-yl]-4-(methoxymethyl)-1-pyrrol Methyl [(2S)-1-[(2S,5S)-2-[9-[2-[(2S,4S)-1-[(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-y N-(1R)-2-(2S,4S)-2-5-1,11-Dihydro-2-(2S,5S)-1-(2S)-2-(methoxycarbonyl)amino-3-methyl-1-oxo-butyl-5-methylpyrrolidin-2-yl2benzopyrano4',3':6,7naphtho1,2-dimidazol-9-yl-1H-imidazol-2-yl-4-(methoxymethyl)-pyrrolidin-1-yl-2-oxo-1-phenylethylcarbamic acid methyl ester methyl ((2s)-1-((2s,5s)-2-(9-(2-((2s,4s)-1-((2r)-2-((methoxycarbonyl)amino)-2-phenylacetyl)-4-(methoxymethyl)pyrrolidin-2-yl)-1h-imidazol-5-yl)-1,11-dihydroisochromeno(4',3':6,7)naphtho(1,2-d)imidazol-2-yl)-5-methylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate Carbamic acid, N-[(1R)-2-[(2S,4S)-2-[5-[1,11-dihydro-2-[(2S,5S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-methyl-2-pyrrolidinyl][2]benzopyrano[4',3':6,7]naphth[1,2-d]imidazol-9-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)-1-pyrrolidinyl]-2-oxo-1-phenylethyl]-, methyl ester

Chemical Properties

Melting point	>170oC (dec.)
density	1.314±0.06 g/cm3(Predicted)
storage temp.	-20°C
solubility	Soluble in DMSO (>25 mg/ml)
form	solid
pka	10.75±0.46(Predicted)
color	Pale yellow
Stability:	Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 3 months.
InChIKey	FHCUMDQMBHQXKK-CDIODLITSA-N
SMILES	C(OC)(=O)N[C@H](C1=CC=CC=C1)C(N1C[C@@H](COC)C[C@H]1C1NC(C2=CC=C3C4C(OCC3=C2)=CC2=C3C(=CC=C2C=4)N=C([C@@H]2CC[C@H](C)N2C(=O)[C@@H](NC(OC)=O)C(C)C)N3)=CN=1)=O

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H413
Precautionary statements	P312-P264-P305+P351+P338-P337+P313

Hazard Information

Description

Velpatasvir (1377049-84-7) is an extremely potent pan-genotypic hepatitis C virus (HCV) NS5A inhibitor.1 It is a component of Epclusa? and Vosevi?, two clinically useful medications with 98% and 97%, respectively, cure rates for HCV.? It displayed EC50’s for GTs 1-4, 6a ranging from 6-16 pM, GT5a at 75 pM, and GT6e at 130 pM. Velpatasvir also displayed an excellent barrier to viral resistance. It has been shown in silico, that velpatasvir binds to the SARS-CoV-2 spike protein and may be a potential therapeutic.2

Uses

Velpatasvir is a NS5A inhibitor in patients with hepatitis C (HCV) infection.

Definition

ChEBI: A complex organic heteropentacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with sofosbuvir (under the brand name Epclusa) for treatment of patients with chronic hepatitis C of all six major genotypes.

Brand name

Epclusa, Sofosvel, Velpanat (all in combination with sofosbuvir)

in vivo

Velpatasvir (10 mg/kg/d, p.o.) alone or in combination with Sofosbuvir (HY-15005) (20 mg/kg/d) inhibits liver fibrosis in the CCl₄-induced non-HCV rat model^[3].

Animal Model:	CCl₄-induced non-HCV rat model^[3]
Dosage:	10 mg/kg/d alone, or in combination with Sofosbuvir (20 mg/kg/d)
Administration:	p.o.
Result:	Decreased the levels of TNF-a, NF-κB and IL-6 in serum and hepatic tissues. Inhibited hepatic stellate cells (HSCs).

References

Link et al. (2019), Discovery of velpatasvir (GS-5816): A potent pan-genotypic HCV NS5A inhibitor in the single-tablet regimens Vosevi? and Epclusa?; Bioorg. Med. Chem. Lett., 29 2415 Kadioglu et al. (2020), Identification of novel compounds against three targets of SARS CoV-2 coronavirus by combined virtual screening and supervised machine learning; Comput. Biol. Med. 133 104359

Spectrum Detail

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