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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1090356
CHEMBL1090356
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H29N7O2S

Additional synonyms for CHEMBL1090356 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccc(cc6)N7CCO ...
Download SMILES
Standard InChI InChI=1S/C33H29N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-2 ...
Download InChI
Standard InChI Key BFTPDUXUTFGDLP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1090356

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
587.7 587.2103 6.28 8 96.68 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.98 5.29 5.28 6 43 0.22

Structural Alerts

There are no structural alerts for CHEMBL1090356

Compound Cross References

ChemSpider ChemSpider:BFTPDUXUTFGDLP-UHFFFAOYSA-N
PubChem SID: 103904417

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1090356



BindingDB 50315893
IBM Patent System 073F788AA14ACD09B8F0FE48C699ABF6
PDBe ITI
PubChem 46886319
SureChEMBL SCHEMBL1361835
ZINC ZINC000049780786

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