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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL512135
CHEMBL512135
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H17BrN4OS

Additional synonyms for CHEMBL512135 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC(NC(=O)c1cc(Br)c(s1)c2ccnc3[nH]ccc23)c4ccccc4
Standard InChI InChI=1S/C20H17BrN4OS/c21-15-10-17(20(26)25-16(11-22)12-4-2- ...
Download InChI
Standard InChI Key YFDNOSFIXVRVDM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL512135

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
441.4 440.0306 4.48 5 83.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.89 7.86 2.73 1.72 4 27 0.43

Structural Alerts

There are 2 structural alerts for CHEMBL512135. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YFDNOSFIXVRVDM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL512135



BindingDB 50278603
IBM Patent System BC22459F6C1D3B5516CEDDD07EC257C8
PubChem 24805273
PubChem: Thomson Pharma 49751477
SureChEMBL SCHEMBL4582969

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