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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1939381
CHEMBL1939381
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H27N5O2S

Additional synonyms for CHEMBL1939381 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)c2cc1C(=O)NCCCCCNC(=O)CCSc3cc2nc(N)n3
Standard InChI InChI=1S/C21H27N5O2S/c1-13-10-14(2)16-11-15(13)17-12-19(26-2 ...
Download InChI
Standard InChI Key DNNLUHZMPFRCHW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1939381

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
413.6 413.1885 2.85 0 110 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.36 2.2 2.2 2 29 0.57

Structural Alerts

There are 1 structural alerts for CHEMBL1939381. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DNNLUHZMPFRCHW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1939381



BindingDB 50362225
IBM Patent System BC337D2EBFA8C9DD837835E2D0512608
PubChem 24905347
PubChem: Thomson Pharma 53799444
SureChEMBL SCHEMBL2849096
ZINC ZINC000073219081

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