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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL245848
CHEMBL245848
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H25N9O2

Additional synonyms for CHEMBL245848 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)N2CCN(CCn3cnc4c3nc(N)n5nc(nc45)c6occc6)CC2
Standard InChI InChI=1S/C23H25N9O2/c1-33-17-6-4-16(5-7-17)30-11-8-29(9-12-3 ...
Download InChI
Standard InChI Key NDAJDUOUMGSWSD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL245848

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
459.5 459.2131 2.15 6 115.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 1 1 11 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.56 2.38 2.27 5 34 0.41

Structural Alerts

There are 2 structural alerts for CHEMBL245848. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NDAJDUOUMGSWSD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL245848



BindingDB 50202775
PubChem 44438081
SureChEMBL SCHEMBL8358754
ZINC ZINC000084403338

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