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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2419597
CHEMBL2419597
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H29N5O3

Additional synonyms for CHEMBL2419597 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1nccc2ccc(cc12)C(=O)N3CCC4(CC3)Cc5cn(nc5C(=O)N4)C(C)(C)C
Standard InChI InChI=1S/C25H29N5O3/c1-24(2,3)30-15-18-14-25(27-21(31)20(18) ...
Download InChI
Standard InChI Key OCEWFIAYJGXWPY-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2419597

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
447.5 447.227 3.16 2 89.35 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.8 2.53 3.36 3.36 3 33 0.65

Structural Alerts

There are no structural alerts for CHEMBL2419597

Compound Cross References

ChemSpider ChemSpider:OCEWFIAYJGXWPY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2419597



BindingDB 50439641
Nikkaji J3.341.127H
PubChem 73292726
SureChEMBL SCHEMBL16571511
ZINC ZINC000096283394

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