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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1169880
CHEMBL1169880
Compound Name BITOPERTIN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H20F7N3O4S

Additional synonyms for CHEMBL1169880 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3F)C(F)(F)F)S(=O)(= ...
Download SMILES
Standard InChI InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,3 ...
Download InChI
Standard InChI Key YUUGYIUSCYNSQR-GFCCVEGCSA-N

Sources

  • AstraZeneca Deposited Data

Alternate Forms of Compound in ChEMBL


CHEMBL1169880

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
543.5 543.1063 3.94 5 79.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 1 7 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.57 3.4 3.4 2 36 0.53

Structural Alerts

There are 1 structural alerts for CHEMBL1169880. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YUUGYIUSCYNSQR-GFCCVEGCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1169880



EPA CompTox Dashboard DTXSID50676592
PubChem 46837366
PubChem: Thomson Pharma 99220599
ZINC ZINC000053294263

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