BQ-123

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

Identification

Name
BQ-123
Accession Number
DB12054
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
BQ123
Product Ingredients
IngredientUNIICASInChI Key
Bq 123 Sodium05427HSQ1I136655-57-7FLIKEIGEOXCRRG-JKNHBXRPSA-M
Categories
UNII
S2A8YZM151
CAS number
136553-81-6
Weight
Average: 610.712
Monoisotopic: 610.311497716
Chemical Formula
C31H42N6O7
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline may increase the hypotensive activities of BQ-123.
AcebutololAcebutolol may increase the hypotensive activities of BQ-123.
AcemetacinThe therapeutic efficacy of BQ-123 can be decreased when used in combination with Acemetacin.
Acetylsalicylic acidThe therapeutic efficacy of BQ-123 can be decreased when used in combination with Acetylsalicylic acid.
AlfuzosinAlfuzosin may increase the hypotensive activities of BQ-123.
AliskirenAliskiren may increase the hypotensive activities of BQ-123.
AlprenololAlprenolol may increase the hypotensive activities of BQ-123.
AmbrisentanBQ-123 may increase the hypotensive activities of Ambrisentan.
AmifostineBQ-123 may increase the hypotensive activities of Amifostine.
AmlodipineAmlodipine may increase the hypotensive activities of BQ-123.
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C11587
PubChem Compound
443289
PubChem Substance
347828364
ChemSpider
391535
ChEBI
2965
ChEMBL
CHEMBL314691
Wikipedia
BQ-123

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
0RecruitingBasic ScienceHeart Failure, Unspecified1
1CompletedBasic ScienceChronic Kidney Disease (CKD) / Proteinuria1
1CompletedDiagnosticCoronary Vessels / Endothelins / Vascular Resistance1
1Enrolling by InvitationOtherHigh Blood Pressure (Hypertension) / Multiple System Atrophy (MSA) / Progressive autonomic failure1
1Not Yet RecruitingBasic ScienceCardiovascular Disease (CVD) / Cardiovascular Risk Factors / Vasoconstriction1
1RecruitingBasic ScienceChronic Obstructive Pulmonary Disease (COPD) / Heart Failure, Unspecified / High Blood Pressure (Hypertension) / Pulmonary Arterial Hypertension (PAH)1
1RecruitingBasic ScienceMetabolic Syndromes1
2CompletedTreatmentMyocardial Reperfusion Injury1
2CompletedTreatmentST Elevation Myocardial Infarction (STEMI)1
2Unknown StatusTreatmentAorto-coronary Bypass Grafting / Coronary Artery Disease1
2Unknown StatusTreatmentPulmonary Hypertension (PH)1
Not AvailableCompletedNot AvailableCoronary Artery Atherosclerosis1
Not AvailableCompletedBasic ScienceCoronary Heart Disease (CHD)1
Not AvailableCompletedBasic ScienceHealthy Volunteers1

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Alpha-oligopeptide / Cyclic alpha peptide / Macrolactam / Alpha-amino acid or derivatives / 3-alkylindole / Indole / Indole or derivatives / Substituted pyrrole / Benzenoid / Pyrrole
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
cyclic peptide (CHEBI:2965)

Drug created on October 20, 2016 15:16 / Updated on October 01, 2018 16:48