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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47792
CHEMBL47792
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H45ClN6O4

Additional synonyms for CHEMBL47792 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)Oc1ccccc1N2CCN(CCCCCCCN3N=CC(=C(Cl)C3=O)N4CCN(CC4)C(=O) ...
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Standard InChI InChI=1S/C33H45ClN6O4/c1-26(2)44-29-12-7-6-11-27(29)37-18-16 ...
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Standard InChI Key AMSRQIGFIHJSPY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL47792

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
625.2 624.3191 5.01 13 87.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 2 10 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.1 4.89 4.18 3 44 0.25

Structural Alerts

There are 7 structural alerts for CHEMBL47792. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AMSRQIGFIHJSPY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47792



BindingDB 50122243
Nikkaji J1.847.525A
PubChem 10077686
PubChem: Thomson Pharma 15063163
ZINC ZINC000029412366

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