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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1494690
CHEMBL1494690
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H10BrN5S

Additional synonyms for CHEMBL1494690 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(cc1)c2csc3ncnc(c23)n4nnc5ccccc45
Standard InChI InChI=1S/C18H10BrN5S/c19-12-7-5-11(6-8-12)13-9-25-18-16(13)1 ...
Download InChI
Standard InChI Key LVVAKSBUEOTAAX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1494690

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
408.3 406.984 4.85 2 56.49 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.45 4.45 5 25 0.42

Structural Alerts

There are 2 structural alerts for CHEMBL1494690. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LVVAKSBUEOTAAX-UHFFFAOYSA-N
PubChem SID: 22402003

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1494690



eMolecules 684482
Mcule MCULE-6524915996
MolPort MolPort-000-223-051
PubChem 982637
ZINC ZINC000000628373

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