BMS-986094
Star0
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
- Weight
- Average: 658.649
Monoisotopic: 658.251613858 - Chemical Formula
- C30H39N6O9P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 46700744
- PubChem Substance
- 347828290
- ChemSpider
- 25054861
- ChEMBL
- CHEMBL1209734
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Withdrawn Treatment Hepatitis C Virus (HCV) Infection 1 Not Available Completed Not Available Healthy Volunteers (HV) / Hepatitis C Virus (HCV) Infection 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
Property Value Source Water Solubility 0.213 mg/mL ALOGPS logP 2.32 ALOGPS logP 3.08 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 10.23 Chemaxon pKa (Strongest Basic) 3.47 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 202.4 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 165.75 m3·mol-1 Chemaxon Polarizability 66.91 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 275.6609294 predictedDarkChem Lite v0.1.0 [M-H]- 239.49908 predictedDeepCCS 1.0 (2019) [M+H]+ 274.6905294 predictedDarkChem Lite v0.1.0 [M+H]+ 241.58026 predictedDeepCCS 1.0 (2019) [M+Na]+ 275.1161294 predictedDarkChem Lite v0.1.0 [M+Na]+ 247.78505 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:06 / Updated at June 12, 2020 16:53