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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL17127
CHEMBL17127
Compound Name SCH-58261
ChEMBL Synonyms SCH-58261
Max Phase 0
Trade Names
Molecular Formula C18H15N7O

Additional synonyms for CHEMBL17127 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc2c(cnn2CCc3ccccc3)c4nc(nn14)c5occc5
Standard InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1- ...
Download InChI
Standard InChI Key UTLPKQYUXOEJIL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL17127

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
345.4 345.1338 2.74 4 100.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.78 3.61 3.61 5 26 0.54

Structural Alerts

There are 1 structural alerts for CHEMBL17127. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UTLPKQYUXOEJIL-UHFFFAOYSA-N
PubChem SID: 26753254 SID: 90341001
Wikipedia SCH-58261

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL17127



ACToR 160098-96-4
BindingDB 50048466
Brenda 147623
ChEBI 93424
eMolecules 3720667
EPA CompTox Dashboard DTXSID80166799
FDA SRS 4309023MAH
Guide to Pharmacology 403 431
IBM Patent System 397FCE4DB876687303B9E4F99140F77F
LINCS LSM-3822
MolPort MolPort-003-983-679
Nikkaji J739.693G
PubChem 176408
PubChem: Drugs of the Future 99431535
PubChem: Thomson Pharma 14900558
SureChEMBL SCHEMBL537287
ZINC ZINC000000006170

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