NAV

LY-517717

Identification

Generic Name
LY-517717
DrugBank Accession Number
DB05713
Background

LY517717 is an investigational oral direct inhibitor of activated Factor Xa. It is believed to be Lilly's PMD-3112 (licensed from Amgen).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 459.594
Monoisotopic: 459.263425323
Chemical Formula
C27H33N5O2
Synonyms
Not Available
External IDs
  • LY-517717
  • LY517717
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Pharmacology

Indication

Investigated for use/treatment in thrombosis and venous thromboembolism.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

LY517717 has been well tolerated in healthy subjects. LY517717 is a blood thinner that may prevent blood clots from forming in the legs and may prevent those blood clots from traveling to the lungs. Leg and lung blood clots occur commonly after patients have surgery to replace a hip or knee joint. These clots often occur while patients are in bed in the hospital after hip or knee joint surgery.

Mechanism of action

LY517717, an investigational oral direct inhibitor of activated Factor Xa, appears to interrupt thrombus formation without impairing platelet hemostatic function.

TargetActionsOrganism
UCoagulation factor XNot 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
Indolecarboxamides and derivatives / Alpha amino acid amides / Phenylacetamides / Indoles / N-alkylpiperazines / Aminopiperidines / Tertiary carboxylic acid amides / Pyrroles / Heteroaromatic compounds / Trialkylamines
show 5 more
Substituents
1,4-diazinane / 4-aminopiperidine / Alpha-amino acid amide / Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Heteroaromatic compound
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
  • Humans and other mammals

Chemical Identifiers

UNII
TSA990HP1K
CAS number
313489-71-3
InChI Key
VYNKVNDKAOGAAQ-RUZDIDTESA-N
InChI
InChI=1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/t25-/m1/s1
IUPAC Name
N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
SMILES
CN1CCC(CC1)N1CCN(CC1)C(=O)[C@H](NC(=O)C1=CC=C2C=CNC2=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
9939865
PubChem Substance
347827739
ChemSpider
8115486
BindingDB
50328742
ChEMBL
CHEMBL1271162
ZINC
ZINC000036410989

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedPreventionTotal Hip Replacements / Total Knee Replacement Surgery1

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 Solubility0.0694 mg/mLALOGPS
logP2.49ALOGPS
logP2.08Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.54Chemaxon
pKa (Strongest Basic)8.81Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area71.68 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity134.68 m3·mol-1Chemaxon
Polarizability52.4 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-03di-0010900000-bc3fcb3e3b4cc5ce5abe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0030900000-4b1071899b77809e933a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0022900000-4ff1207780000af01da4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0cdm-1893600000-b53c4fb9d62ffcaa4acb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0hfy-1913200000-5bd42ef3d3c3d6845ed0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05uu-2974200000-73cd9119c0dd9ffe3fa1
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.37842
predicted
DeepCCS 1.0 (2019)
[M+H]+202.77399
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.68651
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Coagulation factor X
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting.
Gene Name
F10
Uniprot ID
P00742
Uniprot Name
Coagulation factor X
Molecular Weight
54731.255 Da

Drug created at November 18, 2007 18:27 / Updated at June 12, 2020 16:52