NAV

BMS-986094

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

Identification

Generic Name
BMS-986094
DrugBank Accession Number
DB11966
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 658.649
Monoisotopic: 658.251613858
Chemical Formula
C30H39N6O9P
Synonyms
Not Available
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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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1,2-diol / Alanine or derivatives / Alcohol / Alkyl aryl ether / Alpha-amino acid ester / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
62F4AD749Y
CAS number
1234490-83-5
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

References

General References
Not Available
PubChem Compound
46700744
PubChem Substance
347828290
ChemSpider
25054861
ChEMBL
CHEMBL1209734

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2WithdrawnTreatmentHepatitis C Virus (HCV) Infection1
Not AvailableCompletedNot AvailableHealthy Volunteers (HV) / Hepatitis C Virus (HCV) 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/MSsplash10-014i-0001392000-4675073107d7eda2c3c2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-0010459000-93dc18bb1e4144859ae6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0690101000-cfa02015d41cfe04436a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-1910121000-d9acb13a1cdf97983e17
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-5984032000-4161ff2ab1e5d45342b0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-1390101000-fd7051e196b3619504ac
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-275.6609294
predicted
DarkChem Lite v0.1.0
[M-H]-239.49908
predicted
DeepCCS 1.0 (2019)
[M+H]+274.6905294
predicted
DarkChem Lite v0.1.0
[M+H]+241.58026
predicted
DeepCCS 1.0 (2019)
[M+Na]+275.1161294
predicted
DarkChem Lite v0.1.0
[M+Na]+247.78505
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:06 / Updated at June 12, 2020 16:53