INDINAVIR

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC J05AE02
UNII 5W6YA9PKKH
EPA CompTox DTXSID7023144

Structure

InChI Key CBVCZFGXHXORBI-PXQQMZJSSA-N
Smiles CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChI
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H47N5O4
Molecular Weight 613.8
AlogP 2.87
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 118.03
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 45.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 68-93
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 31-100
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 150-150 - 480 0-27
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- 0.36-370 1.07-1.07 0.07-56 -
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 0.4-0.88 1.2-5.45 0.12-3.3 96.9
Enzyme
- 0.36-370 1.2-5.45 0.07-56 0-27
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 17.8-71.9
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 43
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 40-440 - 480 17.8-71.9
Human T-lymphotropic virus 1
- - - - 71.8-95.4
Human immunodeficiency virus
44 0.59 - 0.38 -
Human immunodeficiency virus 1
0.005-819 0.36-500 1.07-5.45 0.07-470 96.9-98.8
Human immunodeficiency virus 2
22-108 4-825 - 3.3 -
Human immunodeficiency virus type 1 (BRU ISOLATE)
- 5 - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
- 30 - - -

Related Entries

Cross References

Resources Reference
CAS NUMBER 180683-37-8
ChEBI 44032
ChEMBL CHEMBL115
DrugBank DB00224
DrugCentral 1437
FDA SRS 5W6YA9PKKH
Human Metabolome Database HMDB0014369
KEGG C07051
PDB MK1
PharmGKB PA449977
PubChem 5484730
SureChEMBL SCHEMBL6317
ZINC ZINC000022448696
CONTENTS