RALTEGRAVIR

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J05AJ01
UNII 22VKV8053U
EPA CompTox DTXSID2048660

Structure

InChI Key CZFFBEXEKNGXKS-UHFFFAOYSA-N
Smiles Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
InChI
InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21FN6O5
Molecular Weight 444.42
AlogP 0.91
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 152.24
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 2-900 - - 90.6-100
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- - - 5 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Feline immunodeficiency virus
9.98-10 - - - -
Human immunodeficiency virus
2-16 2-650 - - 95.2
Human immunodeficiency virus 1
1.4-162 2.4-900 - - 90.6-100
Human immunodeficiency virus type 1
20 - - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
11 - - - -

Cross References

Resources Reference
ChEBI 82960
ChEMBL CHEMBL254316
DrugBank DB06817
DrugCentral 2352
FDA SRS 22VKV8053U
PDB RLT
PubChem 54671008
SureChEMBL SCHEMBL51817
ZINC ZINC000013831130
CONTENTS