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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1939380
CHEMBL1939380
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H25N5O2S

Additional synonyms for CHEMBL1939380 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)c2cc1C(=O)NCCCCNC(=O)CCSc3cc2nc(N)n3
Standard InChI InChI=1S/C20H25N5O2S/c1-12-9-13(2)15-10-14(12)16-11-18(25-20 ...
Download InChI
Standard InChI Key NZXRBMGZTMJGCP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1939380

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
399.5 399.1729 2.46 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
- 2.27 1.92 1.92 2 28 0.59

Structural Alerts

There are 1 structural alerts for CHEMBL1939380. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NZXRBMGZTMJGCP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1939380



BindingDB 50362226
IBM Patent System 3DC25ACDF985B4281729068C08D4DF5B
PubChem 25176819
PubChem: Thomson Pharma 57282995
SureChEMBL SCHEMBL2855451
ZINC ZINC000043200419

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