Details of the Drug

General Information of Drug (ID: DMJLE18)

Drug Name

Elbasvir

Synonyms

Elbasvir; Elbasvir [USAN:INN]; Elbasvir(MK-8742); MK 8742; MK-8742; MK8742; SB16741; ZINC150588351; 1370468-36-2; 632L571YDK; A16855; CHEBI:132967; CHEMBL3039514; CS-5332; Carbamic acid, N,N'-(((6S)-6-phenyl-6H-indolo(1,2-c)(1,3)benzoxazine-3,10-diyl)bis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, C,C'-dimethyl ester; DB11574; EX-A2889; HY-15789; SCHEMBL17429773; UNII-632L571YDK

Indication

Disease Entry	ICD 11	Status	REF
Coronavirus Disease 2019 (COVID-19)	1D6Y	Investigative	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

882

Logarithm of the Partition Coefficient (xlogp)

6.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Bioavailability: The bioavailability of drug is 0.34 [2]
Elimination: Elbasvir is mainly eliminated in the feces (90%) with very little eliminated in the urine (<1%) [3]
Half-life: The concentration or amount of drug in body reduced by one-half in 24 hours [3]
Metabolism: The drug is metabolized via oxidative metabolism meditated by CYP3A [3]
Vd: The volume of distribution (Vd) of drug is 680 L [3]

Chemical Identifiers

Formula: C49H55N9O7
IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Canonical SMILES: CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)N5C(OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC
InChI: BVAZQCUMNICBAQ-PZHYSIFUSA-N
InChIKey: 1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1

Cross-matching ID

PubChem CID: 71661251
ChEBI ID: CHEBI:132967
CAS Number: 1370468-36-2
DrugBank ID: DB11574
INTEDE ID: DR0561

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)_{Main DME}	DE4LYSA	CP3A4_HUMAN	Substrate	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Drug Repurposing of Approved Drugs Elbasvir, Ledipasvir, Paritaprevir, Velpatasvir, Antrafenine and Ergotamine for Combating COVID19. April 21, 2020.
2	Ethylenediamine, profile of a sensitizing excipient. Pharm Weekbl Sci. 1985 Aug 23;7(4):134-40.
3	Zepatier FDA label
4	Clinical pharmacokinetics and drug-drug interactions of Elbasvir/Grazoprevir. Eur J Drug Metab Pharmacokinet. 2018 Oct;43(5):509-531.