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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL349055
CHEMBL349055
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H31Cl2FN4O

Additional synonyms for CHEMBL349055 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(F)c(CN2CCN(CC2)c3ccc(Cl)cc3)cc1CN4CCN(CC4)c5ccc(Cl)cc5
Standard InChI InChI=1S/C28H31Cl2FN4O/c29-23-1-5-25(6-2-23)34-13-9-32(10-14 ...
Download InChI
Standard InChI Key MRQKYKRXBVKEBG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL349055

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
529.5 528.1859 5.48 6 33.19 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 2 5 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.84 6.01 4.94 4.9 3 36 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL349055. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MRQKYKRXBVKEBG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL349055



Nikkaji J1.679.581J
PubChem 44378495
ZINC ZINC000096903334

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