BQ-123

Search structure
Synonyms:
Status: Phase 2
Entry Type: Protein
Molecule Category: UNKNOWN
UNII: S2A8YZM151

Structure
InChI Key VYCMAAOURFJIHD-AOYLRGCGSA-N
Smile CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H42N6O7
Molecular Weight 610.71
AlogP 0.83
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 189.8
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Endothelin receptor ET-A antagonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Transferase
- - - - 3.245
Enzyme
- - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -8.43--3.62
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Endothelin receptor
- 0.62-37 - 7000-32000 25
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- - - 84100 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
ST Elevation Myocardial Infarction 2 D000072657 ClinicalTrials
Hypertension, Pulmonary 2 D006976 ClinicalTrials
Coronary Disease 2 D003327 ClinicalTrials
Reperfusion Injury 2 D015427 ClinicalTrials
Cardiovascular Diseases 1 D002318 ClinicalTrials
Heart Failure 1 D006333 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 136553-81-6
ChEMBL CHEMBL1269102
FDA SRS S2A8YZM151
PubChem 52943236
SureChEMBL SCHEMBL11916897
ZINC ZINC000060291636
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