NAV

PPL-100

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
Similar Structures
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
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Pharmacology

Indication

Investigated for use/treatment in HIV infection.

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Contraindications & Blackbox Warnings
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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

TargetActionsOrganism
UPlasma protease C1 inhibitorNot AvailableHumans
UPlasma serine protease inhibitorNot AvailableHumans
UAlpha-1-antitrypsinNot AvailableHumans
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
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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
ChemSpider
448410
ChEMBL
CHEMBL168640
ZINC
ZINC000003925398
PDBe Ligand
A00
PDB Entries
2qmp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentHuman Immunodeficiency Virus (HIV) Infections1

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
PropertyValueSource
Water Solubility0.0019 mg/mLALOGPS
logP3.51ALOGPS
logP4.09Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)13.3Chemaxon
pKa (Strongest Basic)2.43Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area151.06 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity172.03 m3·mol-1Chemaxon
Polarizability67.78 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-0601491000-998696244f2e6e776ccb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-1914041000-c138808ca3d72cf17090
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2903520000-02465c827d0fca8612b2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-4921040000-cf52bf14289f581f9bf2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-3914210000-70cc75dec906f2751625
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9503110000-7576c175d4abb1c4cd5e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-236.06978
predicted
DeepCCS 1.0 (2019)
[M+H]+237.89468
predicted
DeepCCS 1.0 (2019)
[M+Na]+243.5005
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Plasma protease C1 inhibitor
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
Details2. Plasma serine protease inhibitor
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
Details3. Alpha-1-antitrypsin
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