NAV

BMS-830216

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

Identification

Generic Name
BMS-830216
DrugBank Accession Number
DB14787
Background

BMS-830216 is under investigation in clinical trial NCT00909766 (Safety, Pharmacokinetics and Pharmacodynamics Study to Evaluate BMS-830216 in Obese Subjects).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 548.93
Monoisotopic: 548.0573869
Chemical Formula
C24H22ClN2O7PS
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thienopyrimidines
Sub Class
Not Available
Direct Parent
Thienopyrimidines
Alternative Parents
Methoxyanilines / Phenoxy compounds / 2,3,5-trisubstituted thiophenes / Anisoles / Methoxybenzenes / Pyrimidones / Alkyl aryl ethers / Monoalkyl phosphates / Chlorobenzenes / Aryl chlorides
show 7 more
Substituents
2,3,5-trisubstituted thiophene / Alkyl aryl ether / Alkyl phosphate / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
ISL723GVQ8
CAS number
1197420-06-6
InChI Key
YDTUJCNTIMWHPJ-NRFANRHFSA-N
InChI
InChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1
IUPAC Name
[(1R)-2-{4-[6-(4-chlorophenyl)-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy}-1-cyclopropylethoxy]phosphonic acid
SMILES
COC1=CC(=CC=C1OC[C@H](OP(O)(O)=O)C1CC1)N1C=NC2=C(SC(=C2)C2=CC=C(Cl)C=C2)C1=O

References

General References
Not Available
ChemSpider
28648397
ChEMBL
CHEMBL2147475

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentObesity1
1, 2CompletedTreatmentObesity1

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 Solubility0.0125 mg/mLALOGPS
logP3.65ALOGPS
logP4.48Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)1.21Chemaxon
pKa (Strongest Basic)-3.8Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area117.89 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity135.89 m3·mol-1Chemaxon
Polarizability54.8 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
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/MSsplash10-0udi-4001910000-d53a5fb460ba62b2048e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0frj-5005920000-b6f0844570f295bbb83f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9001070000-4361e7de9c2a62a27a67
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-6009000000-df1cdd808ab8aee60b21
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9001000000-c093f759a102f0c6ba28
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9001000000-cf17ec8f8273e521a73e
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:27 / Updated at June 12, 2020 16:53