General Information of the Compound
Compound ID
CP0071795
Compound Name
CHEBI:76010
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Synonyms
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-3,4,6,8,12,12a-hexahydro-7-hydroxy-4-methyl-6,8-dioxo-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide
(4r,12as)-N-(2,4-Difluorobenzyl)-7-Hydroxy-4-Methyl-6,8-Dioxo-3,4,6,8,12,12a-Hexahydro-2h-Pyrido[1',2':4,5]pyrazino[2,1-B][1,3]oxazine-9-Carboxamide
1051375-16-6
CHEBI:76010
DKO1W9H7M1
Dolutegravir
Dolutegravir (GSK1349572)
Dolutegravir Sodium (
GSK 1349572
GSK-1349572
GSK1349572
S-349572
S/GSK1349572
Tivicay
Tivicay (TN)
UNII-DKO1W9H7M1
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Structure
Formula
C20H19F2N3O5
Molecular Weight
419.384
Canonical SMILES
C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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InChI
InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1
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InChIKey
RHWKPHLQXYSBKR-BMIGLBTASA-N
CAS
1051375-16-6
Physicochemical Property
logP
1.3528
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
100.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
30

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 54726191
SID: 123055423
ChEMBL ID
CHEMBL1229211
DrugBank ID
DB08930
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05156, Vesicular acetylcholine transporter
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000868 PC12
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
Ki = 4523 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Dolutegravir )
Drug Name Dolutegravir
Company GlaxoSmithKline
Indication
Human immunodeficiency virus infection
Approved