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Identification
Name Analogue of Indinavir Drug
Accession Number DB01721 (EXPT03261)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Brand names Not Available
Brand name mixtures Not Available
Categories Not Available
CAS number Not Available
Weight Average: 670.8375
Monoisotopic: 670.373035352
Chemical Formula C39H50N4O6
InChI Key InChIKey=MJIRDPUZGGHJMX-FUAXDPDKSA-N
InChI
InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29-,31-,32-,33-,36-/m1/s1
Plain Text
IUPAC Name
(2R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2R,4R)-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide
SMILES
C[C@@H]([C@@H](C[C@@H](O)CN1CCN(CC2=CC=C3OCOC3=C2)C[C@@H]1C(=O)NC(C)(C)C)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)C1=CC=CC=C1
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Melting point Not Available
Experimental Properties Not Available
Predicted Properties
Property Value Source
water solubility 2.33e-02 g/l ALOGPS
logP 4.37 ALOGPS
logP 3.94 ChemAxon Molconvert
logS -4.46 ALOGPS
pKa 14.19 ChemAxon Molconvert
hydrogen acceptor count 8 ChemAxon Molconvert
hydrogen donor count 4 ChemAxon Molconvert
polar surface area 123.60 ChemAxon Molconvert
rotatable bond count 12 ChemAxon Molconvert
refractivity 188.37 ChemAxon Molconvert
polarizability 73.32 ChemAxon Molconvert
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 46936200 Link_out
PubChem Substance 46504994 Link_out
ChemSpider 2645287 Link_out
HET XN2 Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions
Drug Interaction
Food Interactions Not Available
Targets

1. Gag-Pol polyprotein

Pharmacological action: unknown

Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus

Organism class: viral
UniProt ID: P35963 Link_out
Gene: gag-pol
Protein Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
Comments
Drug created on June 13, 2005 07:24 / Updated on November 10, 2010 13:51

This project is supported by Genome Alberta & Genome Canada, a not-for-profit organization that is leading Canada's national genomics strategy with $600 million in funding from the federal government. This project is also supported in part by GenomeQuest, Inc., an enterprise genomic information company serving the life science community.