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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3099704
CHEMBL3099704
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18FN3

Additional synonyms for CHEMBL3099704 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)c2cc(ccc2[C@H]3CCCCc4cncn34)C#N
Standard InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10- ...
Download InChI
Standard InChI Key WHXOBXASPVNSAM-OAQYLSRUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3099704

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
331.4 331.1485 4.88 2 41.61 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.84 3.87 3.76 3 25 0.67

Structural Alerts

There are no structural alerts for CHEMBL3099704

Compound Cross References

ChemSpider ChemSpider:WHXOBXASPVNSAM-OAQYLSRUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3099704



BindingDB 50444550
PubChem 76335488
ZINC ZINC000034809206

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