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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2418349
CHEMBL2418349
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H27N7O2

Additional synonyms for CHEMBL2418349 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)Nc1ccc(cc1)c2nc(N3CCOC[C@@H]3CC)c4c(cnn4C)n2
Standard InChI InChI=1S/C21H27N7O2/c1-4-16-13-30-11-10-28(16)20-18-17(12-23 ...
Download InChI
Standard InChI Key DFFHBQFOKXDZFK-INIZCTEOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2418349

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
409.5 409.2226 2.79 5 97.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.83 5.01 3.05 3.05 3 30 0.67

Structural Alerts

There are no structural alerts for CHEMBL2418349

Compound Cross References

ChemSpider ChemSpider:DFFHBQFOKXDZFK-INIZCTEOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2418349



BindingDB 50439517
PubChem 51355620
PubChem: Thomson Pharma 121274642
SureChEMBL SCHEMBL1609154
ZINC ZINC000096283252

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