Deleobuvir (sodium)

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Description

Deleobuvir sodium (BI 207127 sodium) is a non-nucleoside hepatitis C virus NS5B polymerase inhibitor with anti-hepatitis C virus activity[1].

CAS Number

1370023-80-5

Product Name Alternative

BI 207127 (sodium)

UNSPSC

12352005

Target

Endogenous Metabolite

Type

Reference compound

Related Pathways

Metabolic Enzyme/Protease

Applications

COVID-19-immunoregulation

Field of Research

Infection

Assay Protocol

https://www.medchemexpress.com/deleobuvir-sodium.html

Smiles

CN1C(C2=NC=C(Br)C=N2)=C(C3CCCC3)C4=CC=C(C(NC5(C(N(C6=C7)C)=NC6=CC=C7/C=C/C(O[Na])=O)CCC5)=O)C=C41

Molecular Formula

C34H32BrN6NaO3

Molecular Weight

675.55

References & Citations

[1]Contribution of Major Metabolites toward Complex Drug-Drug Interactions of Deleobuvir: In Vitro Predictions and In Vivo Outcomes

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

Phase 3

Chemical Information

Deleobuvir Sodium

CAS Number	1370023-80-5
PubChem CID	56955434
IUPAC Name	sodium (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate
Molecular Formula	C34H32BrN6NaO3
Molecular Weight	675.5
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	45
Formal Charge	0
Complexity	1100

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC3(CCC3)C4=NC5=C(N4C)C=C(C=C5)/C=C/C(=O)[O-])C(=C1C6=NC=C(C=N6)Br)C7CCCC7.[Na+]

InChI

InChI=1S/C34H33BrN6O3.Na/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);/q;+1/p-1/b13-9+;

InChIKey

YJADTGFGJMFOLM-KJEVSKRMSA-M

Chemical Structure

2D Structure

CAS: 1370023-80-5

CID: 56955434

Formula: C34H32BrN6NaO3

MW: 675.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	675.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	674.16170
Monoisotopic Mass	674.16170
Topological Polar Surface Area	118 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
TRC-D549650-50MG	Deleobuvir Sodium
319692	Deleobuvir
MBS387810-01	BI207127 (Deleobuvir)
A13414-25	BI207127 (Deleobuvir) 25mg
A13414-1	BI207127 (Deleobuvir) 1mg
A13414-10	BI207127 (Deleobuvir) 10mg
A13414-5	BI207127 (Deleobuvir) 5mg
1191110 1	Sodium Metabisulphite (Sodium Disulphite, Sodium Pyrosulphite)
21121001	Sodium caprylate- (Sodium octanoate)
RM-T081600-01	Thiopental Sodium And Sodium Carbonate

Deleobuvir (sodium)

Chemical Information

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