N-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4-hydroxy-2-(1-phenylethyl)-pentanamide
Star1
Identification
- Generic Name
- N-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4-hydroxy-2-(1-phenylethyl)-pentanamide
- DrugBank Accession Number
- DB01721
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 670.851
Monoisotopic: 670.373035346 - Chemical Formula
- C39H50N4O6
- Synonyms
- Analogue of indinavir drug
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MJIRDPUZGGHJMX-XPYHLXFLSA-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
- IUPAC Name
- (2S)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-N-tert-butyl-1-[(2S,4R)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide
- SMILES
- [H]N([C@@H]1[C@H](O)CC2=CC=CC=C12)C(=O)[C@H](C[C@H](O)CN1CCN(CC2=CC3=C(OCO3)C=C2)C[C@H]1C(=O)N([H])C(C)(C)C)[C@H](C)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1k6v
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0233 mg/mL ALOGPS logP 4.37 ALOGPS logP 3.94 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 13.03 Chemaxon pKa (Strongest Basic) 6.9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 123.6 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 188.37 m3·mol-1 Chemaxon Polarizability 74.64 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5756 Blood Brain Barrier - 0.9872 Caco-2 permeable - 0.7597 P-glycoprotein substrate Substrate 0.9193 P-glycoprotein inhibitor I Inhibitor 0.5826 P-glycoprotein inhibitor II Non-inhibitor 0.8226 Renal organic cation transporter Non-inhibitor 0.8833 CYP450 2C9 substrate Non-substrate 0.8294 CYP450 2D6 substrate Non-substrate 0.6305 CYP450 3A4 substrate Substrate 0.7505 CYP450 1A2 substrate Non-inhibitor 0.8854 CYP450 2C9 inhibitor Non-inhibitor 0.8241 CYP450 2D6 inhibitor Non-inhibitor 0.5493 CYP450 2C19 inhibitor Non-inhibitor 0.5946 CYP450 3A4 inhibitor Inhibitor 0.671 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8294 Ames test Non AMES toxic 0.715 Carcinogenicity Non-carcinogens 0.8739 Biodegradation Not ready biodegradable 0.9718 Rat acute toxicity 2.5504 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9684 hERG inhibition (predictor II) Inhibitor 0.5234
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P35963
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 161978.93 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51