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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1867804
CHEMBL1867804
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H21N5O4S

Additional synonyms for CHEMBL1867804 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)n2c(C)nnc2SCc3onc(n3)c4ccc(OC)c(OC)c4
Standard InChI InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7 ...
Download InChI
Standard InChI Key HQPRJYQZDYZZOA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1867804

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
439.5 439.1314 3.94 8 97.32 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.43 4.38 4.38 4 31 0.38

Structural Alerts

There are no structural alerts for CHEMBL1867804

Compound Cross References

ChemSpider ChemSpider:HQPRJYQZDYZZOA-UHFFFAOYSA-N
PubChem SID: 24390092

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1867804



BindingDB 50380595
eMolecules 2637584
Mcule MCULE-1247616778
MolPort MolPort-007-687-306
PubChem 16013186
ZINC ZINC000008612129

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