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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2063404
CHEMBL2063404
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18N2OS

Additional synonyms for CHEMBL2063404 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1N[C@H]2CS[C@@H](CCCCCC#C)[C@H]2N1
Standard InChI InChI=1S/C12H18N2OS/c1-2-3-4-5-6-7-10-11-9(8-16-10)13-12(15) ...
Download InChI
Standard InChI Key HWFZBYFQQMRYQB-DCAQKATOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2063404

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
238.4 238.114 1.74 5 41.13 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.91 - 2.86 2.86 0 16 0.43

Structural Alerts

There are 8 structural alerts for CHEMBL2063404. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HWFZBYFQQMRYQB-DCAQKATOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2063404



BindingDB 50388934
Brenda 194634
Nikkaji J2.313.072F
PubChem 70682298
SureChEMBL SCHEMBL14822482
ZINC ZINC000084707041

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