REGRELOR

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: Q6C8TY6SW1

Structure
InChI Key NXHAXEBZOXCDKD-XIXRRVGJSA-N
Smile CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChI
InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25N6O8P
Molecular Weight 532.45
AlogP 1.8
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 179.18
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Purine receptor
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Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1162175
DrugBank DB05553
EPA CompTox DTXSID80229272
FDA SRS Q6C8TY6SW1
Guide to Pharmacology 1770
PubChem 11273179
ZINC ZINC000029124639
CONTENTS