This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
PPL-100
Accession Number
DB05961
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
MK-8122 / MX-100 / PL 100 (PHARMACEUTICAL) / PPL 100 / TMB-607
Categories
Not Available
UNII
JRI5GOF0K0
CAS number
612547-11-2
Weight
Average: 624.791
Monoisotopic: 624.29815585
Chemical Formula
C33H44N4O6S
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

Pharmacology

Indication

Investigated for use/treatment in HIV infection.

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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
448410
ChEMBL
CHEMBL168640
HET
A00
PDB Entries
2qmp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1SuspendedTreatmentHuman Immunodeficiency Virus (HIV)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
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
Not Available

Taxonomy

Classification
Not classified

Targets

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 on November 18, 2007 11:29 / Updated on August 02, 2019 07:48