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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL461768
CHEMBL461768
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H35N6OP

Additional synonyms for CHEMBL461768 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC(CC1)c2nc(Nc3ccc(cc3)P(=O)(C)C)c4ncn(\C=C\c5c(C)cccc5C ...
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Standard InChI InChI=1S/C29H35N6OP/c1-20-7-6-8-21(2)25(20)15-18-35-19-30-26 ...
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Standard InChI Key ZBNYUKRKQDQVAN-OBGWFSINSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL461768

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
514.6 514.261 5.87 6 75.94 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 2 7 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.62 5.22 4.32 4 37 0.32

Structural Alerts

There are 2 structural alerts for CHEMBL461768. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZBNYUKRKQDQVAN-OBGWFSINSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461768



BindingDB 50025051
Brenda 25645
PubChem 44561868
ZINC ZINC000040393457

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