This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- PPL-100
- DrugBank Accession Number
- DB05961
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for PPL-100 (DB05961)
- Weight
- Average: 624.791
Monoisotopic: 624.29815585 - Chemical Formula
- C33H44N4O6S
- Synonyms
- Not Available
- External IDs
- MK-8122
- MX-100
- PL 100 (PHARMACEUTICAL)
- PPL 100
- TMB-607
Pharmacology
- Indication
Investigated for use/treatment in HIV infection.
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
PPL-100 is a promising protease inhibitor which binds specifically to HIV-1 protease. It has been shown activity against several HIV-1 strains specifically selected for key mutations that render these strains resistant to currently marketed protease inhibitors
Target Actions Organism UPlasma protease C1 inhibitor Not Available Humans UPlasma serine protease inhibitor Not Available Humans UAlpha-1-antitrypsin Not Available Humans - 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.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
- JRI5GOF0K0
- CAS number
- 612547-11-2
- InChI Key
- QAHLFXYLXBBCPS-IZEXYCQBSA-N
- InChI
- InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28-,31-/m0/s1
- IUPAC Name
- methyl N-[(1S)-1-{[(5S)-6-hydroxy-5-[N-(2-methylpropyl)4-aminobenzenesulfonamido]hexyl]carbamoyl}-2,2-diphenylethyl]carbamate
- SMILES
- COC(=O)N[C@@H](C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 448410
- ChEMBL
- CHEMBL168640
- ZINC
- ZINC000003925398
- PDBe Ligand
- A00
- PDB Entries
- 2qmp
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Terminated Treatment Human Immunodeficiency Virus (HIV) Infections 1
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 0.0019 mg/mL ALOGPS logP 3.51 ALOGPS logP 4.09 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 13.3 Chemaxon pKa (Strongest Basic) 2.43 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 151.06 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 172.03 m3·mol-1 Chemaxon Polarizability 67.78 Å3 Chemaxon Number of Rings 3 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase inhibitor activity
- Specific Function
- Activation of the C1 complex is under control of the C1-inhibitor. It forms a proteolytically inactive stoichiometric complex with the C1r or C1s proteases. May play a potentially crucial role in r...
- Gene Name
- SERPING1
- Uniprot ID
- P05155
- Uniprot Name
- Plasma protease C1 inhibitor
- Molecular Weight
- 55153.645 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase inhibitor activity
- Specific Function
- Heparin-dependent serine protease inhibitor acting in body fluids and secretions. Inactivates serine proteases by binding irreversibly to their serine activation site. Involved in the regulation of...
- Gene Name
- SERPINA5
- Uniprot ID
- P05154
- Uniprot Name
- Plasma serine protease inhibitor
- Molecular Weight
- 45674.315 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase inhibitor activity
- Specific Function
- Inhibitor of serine proteases. Its primary target is elastase, but it also has a moderate affinity for plasmin and thrombin. Irreversibly inhibits trypsin, chymotrypsin and plasminogen activator. T...
- Gene Name
- SERPINA1
- Uniprot ID
- P01009
- Uniprot Name
- Alpha-1-antitrypsin
- Molecular Weight
- 46736.195 Da
Drug created at November 18, 2007 18:29 / Updated at June 12, 2020 16:52