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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL198087
CHEMBL198087
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H31BrN3O9P

Additional synonyms for CHEMBL198087 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](NP(=O)(OCC1OC(CC1O)N2C=C(\C=C\Br)C(=O)NC2=O)Oc3cccc4 ...
Download SMILES
Standard InChI InChI=1S/C31H31BrN3O9P/c1-20(30(38)41-18-21-8-3-2-4-9-21)34- ...
Download InChI
Standard InChI Key SSZYXLJZIWJPOK-WFYRVMFESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL198087

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
700.5 699.0981 4.63 12 158.18 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 3 1 12 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.37 - 4.91 4.86 4 45 0.14

Structural Alerts

There are 12 structural alerts for CHEMBL198087. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SSZYXLJZIWJPOK-WFYRVMFESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL198087



PubChem 44406860

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