BMS-986094

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
BMS-986094
Accession Number
DB11966
Type
Small Molecule
Groups
Investigational
Description

INX-08189 has been used in trials studying the treatment of Hepatitis C, HCV (Genotype 1), and Hepatitis C Virus.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
62F4AD749Y
CAS number
1234490-83-5
Weight
Average: 658.649
Monoisotopic: 658.251613858
Chemical Formula
C30H39N6O9P
InChI Key
YFXGICNMLCGLHJ-RSKRLRQZSA-N
InChI
InChI=1S/C30H39N6O9P/c1-17(26(38)42-15-29(2,3)4)35-46(40,45-20-13-9-11-18-10-7-8-12-19(18)20)43-14-21-23(37)30(5,39)27(44-21)36-16-32-22-24(36)33-28(31)34-25(22)41-6/h7-13,16-17,21,23,27,37,39H,14-15H2,1-6H3,(H,35,40)(H2,31,33,34)/t17-,21+,23+,27+,30+,46?/m0/s1
IUPAC Name
2,2-dimethylpropyl (2S)-2-[({[(2R,3R,4R,5R)-5-(2-amino-6-methoxy-9H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl)amino]propanoate
SMILES
COC1=C2N=CN([C@@H]3O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)OC4=C5C=CC=CC5=CC=C4)[C@@H](O)[C@@]3(C)O)C2=NC(N)=N1

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
46700744
PubChem Substance
347828290
ChemSpider
25054861
ChEMBL
CHEMBL1209734

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHealthy Volunteers1
1CompletedTreatmentHCV (Genotype 1)1
1, 2CompletedHealth Services ResearchHealthy Volunteers1
2TerminatedTreatmentHepatitis C Viral Infection1
2WithdrawnTreatmentHepatitis C Virus (HCV) Infection1
Not AvailableCompletedNot AvailableHealthy Volunteers / Hepatitis C Viral Infection1

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 Solubility0.213 mg/mLALOGPS
logP2.32ALOGPS
logP3.08ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)10.23ChemAxon
pKa (Strongest Basic)3.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area202.4 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity165.75 m3·mol-1ChemAxon
Polarizability66.91 Å3ChemAxon
Number of Rings5ChemAxon
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 alpha amino acid esters. These are ester derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid esters
Alternative Parents
Alanine and derivatives / Glycosylamines / Pentoses / Naphthalenes / Hypoxanthines / Phosphoric diester monoamides / Alkyl aryl ethers / Aminopyrimidines and derivatives / Organic phosphoramides / N-substituted imidazoles
show 13 more
Substituents
Alpha-amino acid ester / Alanine or derivatives / Glycosyl compound / N-glycosyl compound / Naphthalene / Hypoxanthine / Pentose monosaccharide / Imidazopyrimidine / Purine / Phosphoric diester monoamide
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:06 / Updated on June 04, 2019 07:29