NAV

BQ-123

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

Identification

Generic Name
BQ-123
DrugBank Accession Number
DB12054
Background

BQ-123 has been investigated for the basic science and treatment of Coronary Artery Disease, Aorto-coronary Bypass Grafting, and ST-Elevation Myocardial Infarction.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 610.712
Monoisotopic: 610.311497716
Chemical Formula
C31H42N6O7
Synonyms
Not Available
External IDs
  • BQ123
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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 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
Integrate drug-drug
interactions in your software
AbaloparatideAbaloparatide may increase the hypotensive activities of BQ-123.
AcebutololAcebutolol may increase the hypotensive activities of BQ-123.
AceclofenacThe therapeutic efficacy of BQ-123 can be decreased when used in combination with Aceclofenac.
AcemetacinThe therapeutic efficacy of BQ-123 can be decreased when used in combination with Acemetacin.
Acetylsalicylic acidAcetylsalicylic acid may decrease the antihypertensive activities of BQ-123.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Bq 123 Sodium05427HSQ1I136655-57-7FLIKEIGEOXCRRG-JKNHBXRPSA-M

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Cyclic peptides / Macrolactams / 3-alkylindoles / Alpha amino acids and derivatives / Substituted pyrroles / Benzenoids / Tertiary carboxylic acid amides / Pyrrolidines / Heteroaromatic compounds / Secondary carboxylic acid amides
show 9 more
Substituents
3-alkylindole / Alpha-amino acid or derivatives / Alpha-oligopeptide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Cyclic alpha peptide
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
cyclic peptide (CHEBI:2965)
Affected organisms
Not Available

Chemical Identifiers

UNII
S2A8YZM151
CAS number
136553-81-6
InChI Key
VYCMAAOURFJIHD-PJNXIOHISA-N
InChI
InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1
IUPAC Name
2-[(3R,6S,9R,12R,17aS)-9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-3-(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid
SMILES
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC1=O)C(C)C

References

General References
Not Available
KEGG Compound
C11587
PubChem Compound
443289
PubChem Substance
347828364
ChemSpider
391535
BindingDB
50197954
ChEBI
2965
ChEMBL
CHEMBL314691
ZINC
ZINC000003926620
Wikipedia
BQ-123

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentPulmonary Hypertension (PH)1
2CompletedTreatmentReperfusion Injury, Myocardial1
2CompletedTreatmentST Segment Elevation Myocardial Infarction (STEMI)1
2Unknown StatusTreatmentAorto-coronary Bypass Grafting / Coronary Artery Disease (CAD)1
1CompletedBasic ScienceChronic Kidney Disease (CKD) / Proteinuria1

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 Solubility0.13 mg/mLALOGPS
logP1.09ALOGPS
logP0.84Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.04Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area189.8 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity158.59 m3·mol-1Chemaxon
Polarizability62.8 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-03di-0000009000-08bb258a5defecd65149
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000039000-90b9698fd24d92146d97
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000049000-cde655fb0e7ac5cc6a31
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-0000093000-5e2782abc1a7642ae745
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-2900051000-ee15d3f60ebc45e53247
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-5200290000-e9d73b4a8802cd8ef7d5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-243.68965
predicted
DeepCCS 1.0 (2019)
[M+H]+245.51454
predicted
DeepCCS 1.0 (2019)
[M+Na]+251.37326
predicted
DeepCCS 1.0 (2019)

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