NAV

BMS-488043

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

Identification

Generic Name
BMS-488043
DrugBank Accession Number
DB05532
Background

BMS-488043 has been investigated as an anti-HIV agent.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 422.441
Monoisotopic: 422.159019824
Chemical Formula
C22H22N4O5
Synonyms
Not Available
External IDs
  • BMS 043
  • BMS 488043
  • BMS-488043
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Pharmacology

Indication

Investigated for use/treatment in HIV infection.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFree fatty acid receptor 4Not 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
Adenovirus type 7 vaccine liveThe therapeutic efficacy of Adenovirus type 7 vaccine live can be decreased when used in combination with BMS-488043.
Anthrax vaccineThe therapeutic efficacy of Anthrax vaccine can be decreased when used in combination with BMS-488043.
Bacillus calmette-guerin substrain connaught live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain connaught live antigen can be decreased when used in combination with BMS-488043.
Bacillus calmette-guerin substrain russian BCG-I live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain russian BCG-I live antigen can be decreased when used in combination with BMS-488043.
Bacillus calmette-guerin substrain tice live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain tice live antigen can be decreased when used in combination with BMS-488043.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolopyridines
Sub Class
Not Available
Direct Parent
Pyrrolopyridines
Alternative Parents
Benzamides / Benzoyl derivatives / Aryl ketones / Alkyl aryl ethers / Substituted pyrroles / Pyridines and derivatives / Piperazines / Vinylogous amides / Tertiary carboxylic acid amides / Heteroaromatic compounds
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Substituents
1,4-diazinane / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carbonyl group
show 20 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
  • Humans and other mammals
  • Human Immunodeficiency Virus

Chemical Identifiers

UNII
MKS21EJ435
CAS number
452296-83-2
InChI Key
DBPMWRYLTBNCCE-UHFFFAOYSA-N
InChI
InChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3
IUPAC Name
1-(4-benzoylpiperazin-1-yl)-2-{4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}ethane-1,2-dione
SMILES
COC1=C2C(NC=C2C(=O)C(=O)N2CCN(CC2)C(=O)C2=CC=CC=C2)=C(OC)N=C1

References

General References
  1. Kadow J, Wang HG, Lin PF: Small-molecule HIV-1 gp120 inhibitors to prevent HIV-1 entry: an emerging opportunity for drug development. Curr Opin Investig Drugs. 2006 Aug;7(8):721-6. [Article]
ChemSpider
443361
BindingDB
50228465
ChEMBL
CHEMBL238103
ZINC
ZINC000028826898

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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 Solubility0.0992 mg/mLALOGPS
logP1.58ALOGPS
logP1.22Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.6Chemaxon
pKa (Strongest Basic)2.35Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area104.83 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity113.03 m3·mol-1Chemaxon
Polarizability43.35 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-00di-0100900000-5409aba3b75a07f2c446
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0018900000-8d5a911788ad6b94dfef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0910600000-e23dfada8304c33247fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05g0-0239700000-a89479377e9b2933a7b7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2922100000-859197f558d811feb38f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06te-0943000000-032fd9f7ebd7a23fba92
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]-196.06023
predicted
DeepCCS 1.0 (2019)
[M+H]+198.41824
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.54543
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Free fatty acid receptor 4
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Taste receptor activity
Specific Function
Receptor for medium and long-chain free fatty acids (FFAs). Signals via a G(q)/G(11)-coupled pathway. Acts as a receptor for omega-3 fatty acids and mediates robust anti-inflammatory effects, parti...
Gene Name
FFAR4
Uniprot ID
Q5NUL3
Uniprot Name
Free fatty acid receptor 4
Molecular Weight
42240.72 Da
References
  1. Kadow J, Wang HG, Lin PF: Small-molecule HIV-1 gp120 inhibitors to prevent HIV-1 entry: an emerging opportunity for drug development. Curr Opin Investig Drugs. 2006 Aug;7(8):721-6. [Article]

Drug created at November 18, 2007 18:25 / Updated at June 12, 2020 16:52