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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1939385
CHEMBL1939385
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H21N5O3S

Additional synonyms for CHEMBL1939385 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)c2cc1C(=O)NCCNC(=O)OCCSc3cc2nc(N)n3
Standard InChI InChI=1S/C18H21N5O3S/c1-10-7-11(2)13-8-12(10)14-9-15(23-17(1 ...
Download InChI
Standard InChI Key WQRBZIPHNFHQBO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1939385

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
387.5 387.1365 1.9 0 119.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.74 2.19 .32 .32 2 27 0.59

Structural Alerts

There are 1 structural alerts for CHEMBL1939385. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WQRBZIPHNFHQBO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1939385



BindingDB 50362221
IBM Patent System E1463EC5C6326850AC286250EF072CC3
PubChem 25177395
PubChem: Thomson Pharma 57283577
SureChEMBL SCHEMBL2848173
ZINC ZINC000073166356

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