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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1258125
CHEMBL1258125
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H21N3OS

Additional synonyms for CHEMBL1258125 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc3cccnc3)c4cccs4
Standard InChI InChI=1S/C18H21N3OS/c22-18(16-4-2-10-23-16)20-17-14-5-8-21(9 ...
Download InChI
Standard InChI Key PCBNATMSIHZKCV-DOTOQJQBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1258125

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
327.5 327.1405 2.58 4 45.23 BASE


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
13.85 9.19 2.52 .5 2 23 0.94

Structural Alerts

There are no structural alerts for CHEMBL1258125

Compound Cross References

ChemSpider ChemSpider:PCBNATMSIHZKCV-DOTOQJQBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1258125



BindingDB 50417100
PubChem 49783450
PubChem: Thomson Pharma 103056018
ZINC ZINC000064541067

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