NAV

LX-7101

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

Identification

Generic Name
LX-7101
DrugBank Accession Number
DB16009
Background

LX-7101 is under investigation in clinical trial NCT01528111 (Study to Evaluate the Safety, Tolerability, and Efficacy of LX7101 in Subjects With Primary Open-angle Glaucoma or Ocular Hypertension).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 451.531
Monoisotopic: 451.233187822
Chemical Formula
C23H29N7O3
Synonyms
Not Available
External IDs
  • HY-12659
  • LX 7101
  • LX-7101
  • LX7101
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

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

Products

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Product Ingredients
IngredientUNIICASInChI Key
LX-7101 hydrochlorideS5G8WJ39X91374644-80-0ZQRGQMCNRINKRN-UHFFFAOYSA-N

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
74B3C4ZT96
CAS number
1192189-69-7
InChI Key
PWPNYABQEOGNNC-UHFFFAOYSA-N
InChI
InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
IUPAC Name
3-[4-(aminomethyl)-1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-amido]phenyl N,N-dimethylcarbamate
SMILES
CN(C)C(=O)OC1=CC(NC(=O)C2(CN)CCN(CC2)C2=C3C(C)=CNC3=NC=N2)=CC=C1

References

General References
Not Available
ChemSpider
35308210
BindingDB
50044004
ChEMBL
CHEMBL3356433
ZINC
ZINC000142095785

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentOcular Hypertension / Ocular Hypertension, Primary Open-angle Glaucoma (POAG)1

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 Solubility0.0761 mg/mLALOGPS
logP1.55ALOGPS
logP2.13Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)13.35Chemaxon
pKa (Strongest Basic)9.16Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area129.47 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity127.74 m3·mol-1Chemaxon
Polarizability47.86 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0udr-1004900000-aa5b1d40fb16468b5176
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0003900000-e1d017f93a2ba1e04a7a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fn9-1044900000-d796bf038b07408d631b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gvk-0009100000-a4f9c489d9cd64b3d5b7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pc0-9035300000-48c3f0458bea83200c51
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f97-0139000000-6fd99ab528fe8c9710bd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 10, 2020 23:07 / Updated at December 11, 2020 21:57