BQ-123 (CHEM131454)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (26)XML
Record Information
Version1.0
Creation Date2026-04-14 18:34:58 UTC
Update Date2026-08-22 10:40:46 UTC
Accession NumberCHEM131454
Identification
Common NameBQ-123
ClassSmall Molecule
DescriptionBQ-123 is an organic compound with the formula C31H42N6O7. BQ-123 belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 610.71 g/mol, BQ-123 is a heavy molecule. Regarding its pharmacological activity, BQ-123 acts as an antagonist of the Endothelin-1 receptor (EDNRA).
Contaminant SourcesNot Available
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Cyclo[D-TRP-D-asp-L-pro-D-val-L-leu]Kegg
cyclo(TRP-Asp-pro-val-leu)MeSH
cyclo(D-TRP-D-Asp-pro-D-val-leu)MeSH
2-[(3R,6S,9R,12R,17AS)-1,4,7,10-tetrahydroxy-9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-13-oxo-3-(propan-2-yl)-3H,6H,9H,12H,13H,15H,16H,17H,17ah-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetateGenerator
Chemical FormulaC31H42N6O7
Average Molecular Mass610.712 g/mol
Monoisotopic Mass610.311 g/mol
CAS Registry Number136553-81-6
IUPAC Name2-[(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
Traditional NameNot Available
SMILESCC(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
InChI IdentifierInChI=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
InChI KeyVYCMAAOURFJIHD-PJNXIOHISA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Pyrrolidine
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0000096000-b9ee24929e893eba4529Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w4l-0101191000-da8c22f5952e76da9ed1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9600000000-c29e1d1ca4d19d1086beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aou-2101496000-32c35b0276c2625678e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-4000491000-d7986d58878338d574f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-8952210000-eff90f947234e05cea54Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB12054
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBQ-123
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID443289
Kegg Compound IDC11587
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available