INDINAVIR

Search structure
Synonyms:
Status: Approved (1996)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J05AE02
UNII: 5W6YA9PKKH

Structure
InChI Key CBVCZFGXHXORBI-PXQQMZJSSA-N
Smile 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
- 150-400 - 480 0-27
Enzyme Cytochrome P450 Cytochrome P450 family 5 Cytochrome P450 family 5A Cytochrome P450 5A1
- 1851 - - -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- 0.36-370 1.07-1.07 0.07-56 86.99
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- 0.4-0.88 1.2-5.45 0.12-1.945 96.9
Enzyme Transferase
- - - - 0.47-99.03
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 1.38-5.25
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurokinin receptor
- 5101 - 1700 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 17.8
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 142000 - - 43
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 1700-7800 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 21200-21200 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 83000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 3 D015658 ClinicalTrials
Acquired Immunodeficiency Syndrome 3 D000163 ClinicalTrials
Sarcoma, Kaposi 2 D012514 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 150378-17-9
ChEBI 44032
ChEMBL CHEMBL115
DrugBank DB00224
DrugCentral 1437
EPA CompTox DTXSID4043802
FDA SRS 5W6YA9PKKH
Human Metabolome Database HMDB14369
KEGG C07051
PDB MK1
PharmGKB PA449977
PubChem 5362440
SureChEMBL SCHEMBL6317
ZINC ZINC000022448696
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