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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1835870
CHEMBL1835870
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H29N7O

Additional synonyms for CHEMBL1835870 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc(Nc2ccc(cc2)[C@@H]3CC[C@H](CC3)N4CCOCC4)nn1c5ccccn5
Standard InChI InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)2 ...
Download InChI
Standard InChI Key OYUDNKFIGXAIRZ-KESTWPANSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1835870

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
419.5 419.2434 3.35 5 94.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.95 3.19 2.55 3 31 0.65

Structural Alerts

There are 1 structural alerts for CHEMBL1835870. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OYUDNKFIGXAIRZ-KESTWPANSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1835870



BindingDB 50355491
IBM Patent System 306B88E37106BF9B569F399C5CBDE55C
PubChem: Thomson Pharma 131477750
SureChEMBL SCHEMBL13524860
ZINC ZINC000101448765

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