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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL417892
CHEMBL417892
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H30N4O

Additional synonyms for CHEMBL417892 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(cc(cc1C(C)(C)C)C(C)(C)C)c2nc3cc(ccc3[nH]2)C(=N)N
Standard InChI InChI=1S/C23H30N4O/c1-22(2,3)14-11-15(19(28-7)16(12-14)23(4, ...
Download InChI
Standard InChI Key ARQGRTUNCBNPRH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL417892

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
378.5 378.242 5.12 3 87.78 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 1 5 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.41 12.53 5.59 3.63 3 28 0.44

Structural Alerts

There are 5 structural alerts for CHEMBL417892. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ARQGRTUNCBNPRH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL417892



BindingDB 50218649
Nikkaji J1.556.027D
PubChem 44286384
ZINC ZINC000029338935

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