LTX-109

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

Identification

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Name
LTX-109
Accession Number
DB12711
Type
Small Molecule
Groups
Investigational
Description

LTX-109 has been investigated for the treatment of Atopic Dermatitis, Mild Eczema/Dermatoses, and Gram-positive, Skin Infections.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
HO813QDF65
CAS number
1166254-80-3
Weight
Average: 788.099
Monoisotopic: 787.558485126
Chemical Formula
C43H69N11O3
InChI Key
ZVOYWSKEBVVLGW-ZDCRTTOTSA-N
InChI
InChI=1S/C43H69N11O3/c1-41(2,3)27-23-28-29(35(43(7,8)9)54-34(28)30(24-27)42(4,5)6)25-33(53-36(55)31(44)17-13-20-50-39(45)46)38(57)52-32(18-14-21-51-40(47)48)37(56)49-22-19-26-15-11-10-12-16-26/h10-12,15-16,23-24,31-33,54H,13-14,17-22,25,44H2,1-9H3,(H,49,56)(H,52,57)(H,53,55)(H4,45,46,50)(H4,47,48,51)/t31-,32-,33-/m0/s1
IUPAC Name
(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(2,5,7-tri-tert-butyl-1H-indol-3-yl)propanamido]-5-carbamimidamido-N-(2-phenylethyl)pentanamide
SMILES
CC(C)(C)C1=C(C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCC2=CC=CC=C2)C2=CC(=CC(=C2N1)C(C)(C)C)C(C)(C)C

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
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
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
PubChem Compound
25242323
PubChem Substance
347828909
ChemSpider
26611002
ChEBI
77752
ChEMBL
CHEMBL1817968

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedNot AvailableNasal Carriers MRSA1
2CompletedTreatmentAtopic Dermatitis (AD) / Gram-positive, Skin Infections / Mild Eczema/Dermatoses1
2CompletedTreatmentNon-bullous Impetigo1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00105 mg/mLALOGPS
logP3.76ALOGPS
logP3.67ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)12.68ChemAxon
pKa (Strongest Basic)12.17ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area252.91 Å2ChemAxon
Rotatable Bond Count21ChemAxon
Refractivity249.61 m3·mol-1ChemAxon
Polarizability90.51 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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
N-acyl-alpha amino acids and derivatives / Tryptamines and derivatives / Alpha amino acid amides / 3-alkylindoles / Substituted pyrroles / N-acyl amines / Benzene and substituted derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides / Guanidines
show 8 more
Substituents
Alpha-oligopeptide / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Triptan / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / 3-alkylindole / Indole / Indole or derivatives / Monocyclic benzene moiety
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
monocarboxylic acid amide, tripeptide (CHEBI:77752)

Drug created on October 20, 2016 17:44 / Updated on June 04, 2019 07:41