L-756423
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- L-756423
- DrugBank Accession Number
- DB02009
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 652.836
Monoisotopic: 652.362470662 - Chemical Formula
- C39H48N4O5
- Synonyms
- Not Available
- External IDs
- L 756423
- L-756,423
- L-756423
- MK 944a
- MK-944a
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AGag-Pol polyprotein inhibitor- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 862SGU1BRL
- CAS number
- 216863-66-0
- InChI Key
- AOMZDQMIOCTPQP-CFSTZTOESA-N
- InChI
- InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36?/m1/s1
- IUPAC Name
- (2S)-4-[(1-benzofuran-2-yl)methyl]-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide
- SMILES
- CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC3=C(O2)C=CC=C3)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)NC1[C@H](O)CC2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5481481
- PubChem Substance
- 46508445
- ChemSpider
- 4589714
- BindingDB
- 50109714
- ChEMBL
- CHEMBL151663
- ZINC
- ZINC000024447427
- PDBe Ligand
- L75
- PDB Entries
- 1c70
Clinical Trials
- Clinical Trials
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Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Completed Treatment Human Immunodeficiency Virus (HIV) Infections 1 somestatus stop reason just information to hide 2 Suspended Treatment Human Immunodeficiency Virus (HIV) Infections 1 somestatus stop reason just information to hide
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 0.0309 mg/mL ALOGPS logP 4.3 ALOGPS logP 4.11 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 13.01 Chemaxon pKa (Strongest Basic) 7.21 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 118.28 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 186.77 m3·mol-1 Chemaxon Polarizability 72.8 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 + 0.7954 Blood Brain Barrier - 0.9884 Caco-2 permeable - 0.7963 P-glycoprotein substrate Substrate 0.9119 P-glycoprotein inhibitor I Inhibitor 0.8072 P-glycoprotein inhibitor II Non-inhibitor 0.5191 Renal organic cation transporter Non-inhibitor 0.8596 CYP450 2C9 substrate Non-substrate 0.7888 CYP450 2D6 substrate Substrate 0.7316 CYP450 3A4 substrate Substrate 0.7841 CYP450 1A2 substrate Non-inhibitor 0.9387 CYP450 2C9 inhibitor Non-inhibitor 0.6617 CYP450 2D6 inhibitor Non-inhibitor 0.7222 CYP450 2C19 inhibitor Non-inhibitor 0.5832 CYP450 3A4 inhibitor Inhibitor 0.5239 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9092 Ames test Non AMES toxic 0.8106 Carcinogenicity Non-carcinogens 0.8829 Biodegradation Not ready biodegradable 0.9914 Rat acute toxicity 2.4752 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9206 hERG inhibition (predictor II) Inhibitor 0.6605
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
- Yes
- Actions
- Inhibitor
- General Function
- Gag-Pol polyprotein Mediates, with Gag polyprotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
- Specific Function
- aspartic-type endopeptidase activity
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22