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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL145316
CHEMBL145316
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H27ClN4O3

Additional synonyms for CHEMBL145316 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1cnc2c(cnn2CC(Cl)COc3ccccc3)c1NCCc4ccccc4
Standard InChI InChI=1S/C26H27ClN4O3/c1-2-33-26(32)23-15-29-25-22(24(23)28- ...
Download InChI
Standard InChI Key SPCMPXJUKGCALR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL145316

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
479 478.1772 4.95 11 78.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.83 8.79 8.79 4 34 0.24

Structural Alerts

There are 7 structural alerts for CHEMBL145316. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SPCMPXJUKGCALR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL145316



BindingDB 50120443
PubChem 11049087
PubChem: Thomson Pharma 16114761

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