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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1631027
CHEMBL1631027
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H37N5O5S

Additional synonyms for CHEMBL1631027 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1ccc(cc1)C(=O)N2CCC3(CC2)N(CN(CC(=O)NCNS(=O)(=O)C)C ...
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Standard InChI InChI=1S/C28H37N5O5S/c1-27(2,3)22-12-10-21(11-13-22)25(35)31 ...
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Standard InChI Key COOTZLRPCYQTGR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1631027

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
555.7 555.2515 1.59 8 127.51 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 1 10 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.05 .53 1.09 1.06 2 39 0.48

Structural Alerts

There are 6 structural alerts for CHEMBL1631027. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:COOTZLRPCYQTGR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1631027



BindingDB 50332417
PubChem 53318966
ZINC ZINC000066260125

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