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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1956572
CHEMBL1956572
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H19N7O2S

Additional synonyms for CHEMBL1956572 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)c1ncc(s1)c2cnc(Nc3ccc(cc3)N4CCOCC4)c5nccn25
Standard InChI InChI=1S/C20H19N7O2S/c21-17(28)20-24-12-16(30-20)15-11-23-18 ...
Download InChI
Standard InChI Key UKTMKXVQOAOJBY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1956572

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
421.5 421.1321 2.53 5 110.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 0 9 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.71 1.15 1.14 4 30 0.51

Structural Alerts

There are no structural alerts for CHEMBL1956572

Compound Cross References

ChemSpider ChemSpider:UKTMKXVQOAOJBY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1956572



BindingDB 50365793
IBM Patent System C1CB13EE1CCC8912B13AACEE7669FF31
PubChem 57393992
SureChEMBL SCHEMBL1674120
ZINC ZINC000073313089

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