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EBI Databases Small Molecules ChEMBL Database CHEMBL2031901

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2031901
CHEMBL2031901
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H23N5O4

Additional synonyms for CHEMBL2031901 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(C)N(C4=O)c5ccccc5)nc3)ccnc2c ...
Download SMILES
Standard InChI InChI=1S/C27H23N5O4/c1-17-25(27(34)32(31(17)2)18-7-5-4-6-8-1 ...
Download InChI
Standard InChI Key NJPZYQYDYUEVPF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2031901

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
481.5 481.175 4.48 6 100.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 9 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.71 4.84 2.73 2.73 5 36 0.38

Structural Alerts

There are 1 structural alerts for CHEMBL2031901. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NJPZYQYDYUEVPF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2031901



BindingDB 50383183
IBM Patent System FFB8BD1F073AEFCDBE350F3CAF137999
PubChem 59864465
SureChEMBL SCHEMBL199328
ZINC ZINC000084652124

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