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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL277045
CHEMBL277045
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19IN2S

Additional synonyms for CHEMBL277045 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)Cc1ccccc1Sc2ccc(\C=C\I)cc2N
Standard InChI InChI=1S/C17H19IN2S/c1-20(2)12-14-5-3-4-6-16(14)21-17-8-7-13 ...
Download InChI
Standard InChI Key JAURUKPBSNINJP-MDZDMXLPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL277045

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
410.3 410.0314 4.89 5 29.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.47 2.62 1.5 2 21 0.56

Structural Alerts

There are 10 structural alerts for CHEMBL277045. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JAURUKPBSNINJP-MDZDMXLPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL277045



BindingDB 50110778
Nikkaji J1.719.861K
PubChem 11058664
PubChem: Thomson Pharma 16125627
ZINC ZINC000013472755

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