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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2112933
CHEMBL2112933
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H27N3O4

Additional synonyms for CHEMBL2112933 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NC1=C(Nc2cccc(c2)\C(=C/CCCC(=O)O)\c3cccnc3)C(=O)C1=O
Standard InChI InChI=1S/C25H27N3O4/c1-25(2,3)28-22-21(23(31)24(22)32)27-18- ...
Download InChI
Standard InChI Key VICNFVKMEAIXSQ-YBFXNURJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2112933

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
433.5 433.2002 4.32 9 108.39 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.65 5.13 1.77 -.9 3 32 0.34

Structural Alerts

There are 7 structural alerts for CHEMBL2112933. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VICNFVKMEAIXSQ-YBFXNURJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2112933



BindingDB 50408868
Nikkaji J1.100.638H
PubChem 10741449
PubChem: Thomson Pharma 15777779
ZINC ZINC000101114030

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