DOLUTEGRAVIR

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J05AJ03
UNII DKO1W9H7M1

Structure

InChI Key RHWKPHLQXYSBKR-BMIGLBTASA-N
Smiles C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19F2N3O5
Molecular Weight 419.38
AlogP 1.35
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 100.87
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2B Cytochrome P450 2B6
- - - - 20
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 20
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 20
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 20
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 20
Enzyme Hydrolase
1.5-6.8 0.5-68 - - -
Enzyme Transferase
- - - - 33
Membrane receptor
- - - 18-217 -
Other membrane protein
- - - 71 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 22-91
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- - - - 29
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- - - - 43-50
Unclassified protein
- - - 29.5-32 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 71 -
Homo sapiens
- - - 18 20-91
Human immunodeficiency virus
- 0.5-400 - - -
Human immunodeficiency virus 1
1.1-20 0.5-68 - - -
Human immunodeficiency virus 2
2.3-108 - - - -
Rattus norvegicus
- - - 29.5-217 -

Related Entries

Cross References

Resources Reference
ChEBI 76010
ChEMBL CHEMBL1229211
DrugBank DB08930
DrugCentral 4805
FDA SRS DKO1W9H7M1
Guide to Pharmacology 7365
PDB DLU
PharmGKB PA166114961
PubChem 54726191
SureChEMBL SCHEMBL82071
ZINC ZINC000058581064
CONTENTS