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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL235345
CHEMBL235345
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H17N3OS

Additional synonyms for CHEMBL235345 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1N=C(N[C@@H]2C[C@H]2c3ccccc3)S/C/1=C\c4ccc5ncccc5c4
Standard InChI InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-2 ...
Download InChI
Standard InChI Key FITGAYHGSUWBQP-VBNMPBEYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL235345

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
371.5 371.1092 4.35 3 54.35 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.99 3.98 3.98 3 27 0.7

Structural Alerts

There are 3 structural alerts for CHEMBL235345. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FITGAYHGSUWBQP-VBNMPBEYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL235345



BindingDB 153752
Brenda 68311
PubChem 16739279
PubChem: Thomson Pharma 26698105
SureChEMBL SCHEMBL4870773
ZINC ZINC000028821318

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