DARUNAVIR

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J05AE10
UNII YO603Y8113
EPA CompTox DTXSID0046779

Structure

InChI Key CJBJHOAVZSMMDJ-HEXNFIEUSA-N
Smiles CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChI
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H37N3O7S
Molecular Weight 547.67
AlogP 2.38
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 140.42
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 protease inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- 1.52-370 0 0.001-300 -
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
12.66-112.08 0.013-4.01 0.016 0.000147-22 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
HIV-1 M:B_Lai
- 1.6-3.2 - - -
Homo sapiens
700 - - - -
Human immunodeficiency virus
- - - 0.015-1 -
Human immunodeficiency virus 1
0.15-910 0.013-430 0-41 0.000147-300 2-100
Human immunodeficiency virus 2
6-155 2-900 - - -
Human immunodeficiency virus type 1 (BRU ISOLATE)
- 4 - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
10 5 - - -

Related Entries

Environmental Exposure

Environmental Exposure Map
Countries
Hungary
Romania

Cross References

Resources Reference
ChEBI 367163
ChEMBL CHEMBL1323
DrugBank DB01264
DrugCentral 4143
FDA SRS YO603Y8113
Human Metabolome Database HMDB0015393
Guide to Pharmacology 11243
KEGG D03656
PDB 017
PharmGKB PA163522472
PubChem 213039
SureChEMBL SCHEMBL118546
ZINC ZINC000003955219
CONTENTS