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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1093450
CHEMBL1093450
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H28ClN3O

Additional synonyms for CHEMBL1093450 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCOc1ccc(cc1)c2ccc(c3ccccc3Cl)n2Cc4cccc(N)n4
Standard InChI InChI=1S/C27H28ClN3O/c1-2-3-6-18-32-22-14-12-20(13-15-22)25- ...
Download InChI
Standard InChI Key MFVREGCSTSILCV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1093450

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
446 445.1921 7.07 9 53.07 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.84 6.57 6.57 4 32 0.28

Structural Alerts

There are 3 structural alerts for CHEMBL1093450. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MFVREGCSTSILCV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1093450



BindingDB 50315005
Brenda 162263
IBM Patent System A360453F40457A0B1ABEE6CB39A54CDC
PubChem 11619220
PubChem: Thomson Pharma 16722139
ZINC ZINC000049113667

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