ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL273807
CHEMBL273807
Compound Name
ChEMBL Synonyms MRS-1754
Max Phase 0
Trade Names
Molecular Formula C26H26N6O4

Additional synonyms for CHEMBL273807 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C#N) ...
Download SMILES
Standard InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)3 ...
Download InChI
Standard InChI Key AJBBEYXFRYFVNM-UHFFFAOYSA-N

Sources

  • K4DD Project
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL273807

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
486.5 486.2016 3.26 9 134.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 10 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.24 1.61 4.64 4.57 4 36 0.37

Structural Alerts

There are no structural alerts for CHEMBL273807

Compound Cross References

ChemSpider ChemSpider:AJBBEYXFRYFVNM-UHFFFAOYSA-N
PubChem SID: 11111478 SID: 50106547 SID: 50106548 SID: 50106549 SID: 56463251 SID: 85231139

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL273807



ACToR 264622-58-4
BindingDB 50086170
ChEBI 93269
eMolecules 36500432
EPA CompTox Dashboard DTXSID80424967
Guide to Pharmacology 453 449
IBM Patent System 285831DC21E78B716A6B64CADCE3A8DD
LINCS LSM-3616
MolPort MolPort-023-276-567
Nikkaji J1.293.769E
PubChem 6603931
PubChem: Thomson Pharma 14883713
SureChEMBL SCHEMBL1222380
ZINC ZINC000004475274

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/AJBBEYXFRYFVNM-UHFFFAOYSA-N spacer
spacer