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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1091219
CHEMBL1091219
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H21ClN4O

Additional synonyms for CHEMBL1091219 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Oc5ccncc5)cc4)n1
Standard InChI InChI=1S/C27H21ClN4O/c28-24-6-2-1-5-23(24)26-13-12-25(32(26) ...
Download InChI
Standard InChI Key FMDGWGCVQHGFLG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1091219

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
452.9 452.1404 6.26 6 65.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.01 5.3 5.28 5 33 0.33

Structural Alerts

There are 1 structural alerts for CHEMBL1091219. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FMDGWGCVQHGFLG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1091219



BindingDB 50315001
Brenda 162360
IBM Patent System 1696F85FC8938D5F815933B68BEC395E
PubChem 11576068
PubChem: Thomson Pharma 16678418
SureChEMBL SCHEMBL3015291
ZINC ZINC000035850035

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