raltegravir   Click here for help

GtoPdb Ligand ID: 11571

Synonyms: Isentress® | MK-0518 | MK0518
Approved drug PDB Ligand
raltegravir is an approved drug (EMA & FDA (2007))
Compound class: Synthetic organic
Comment: Raltegravir (MK-0518) is an HIV integrase inhibitor (integrase strand transfer inhibitor) [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 152.24
Molecular weight 444.16
XLogP 3.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(NC(=O)c1nnc(o1)C)(C)C
Isomeric SMILES Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(NC(=O)c1nnc(o1)C)(C)C
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)
InChI Key CZFFBEXEKNGXKS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA & FDA (2007))
WHO Essential Medicine WHO Essential Medicines List (EML) (22nd List, 2021). Access PDF version.
Click to view more information about the WHO Model Lists of Essential Medicines.
International Nonproprietary Names Click here for help
INN number INN
8842 raltegravir
Synonyms Click here for help
Isentress® | MK-0518 | MK0518
Database Links Click here for help
BindingDB Ligand 25351
CAS Registry No. 518048-05-0 (source: WHO INN record)
ChEMBL Ligand CHEMBL254316
DrugBank Ligand DB06817
GtoPdb PubChem SID 441604943
PubChem CID 54671008
RCSB PDB Ligand RLT
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