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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1083152
CHEMBL1083152
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H21N5O3S

Additional synonyms for CHEMBL1083152 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNc1nc(C)c(s1)c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2
Standard InChI InChI=1S/C18H21N5O3S/c1-10-16(27-18(19-2)21-10)12-6-7-20-17( ...
Download InChI
Standard InChI Key OTACRQCAOBRLAZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1083152

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 3.72 7 90.42 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.42 3.17 3.17 3 27 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL1083152. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OTACRQCAOBRLAZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1083152



BindingDB 50319622
IBM Patent System 5DA4E291FD0067AA48BBAFB6BEE07910
PubChem 11718021
PubChem: Thomson Pharma 16823064
SureChEMBL SCHEMBL4156619
ZINC ZINC000034641505

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