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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL460491
CHEMBL460491
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H34N4S2

Additional synonyms for CHEMBL460491 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CN2C(=CSC2=N1)CS\C(=N/C3CCCCC3)\NC4CCCCC4
Standard InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26 ...
Download InChI
Standard InChI Key OOSUDWRRWZVFEB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL460491

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
406.7 406.2225 5.37 4 39.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 4 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.91 5.85 5.29 0 27 0.5

Structural Alerts

There are 2 structural alerts for CHEMBL460491. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OOSUDWRRWZVFEB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL460491



BindingDB 50247128
Guide to Pharmacology 2899
IBM Patent System F68D5836B2369445AC3747AC770214B5
PDBe ITD
PubChem 25147749
PubChem: Thomson Pharma 56479831
SureChEMBL SCHEMBL19733456 SCHEMBL3530050
ZINC ZINC000049844830

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