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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL296512
CHEMBL296512
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H18F2N2

Additional synonyms for CHEMBL296512 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)c2[nH]c3cc(F)ccc3c2C4CCCNC4
Standard InChI InChI=1S/C19H18F2N2/c20-14-5-3-12(4-6-14)19-18(13-2-1-9-22-1 ...
Download InChI
Standard InChI Key VMCOPKACEUYYIT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL296512

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
312.4 312.1438 4.58 2 27.82 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.91 3.89 1.39 3 23 0.71

Structural Alerts

There are no structural alerts for CHEMBL296512

Compound Cross References

ChemSpider ChemSpider:VMCOPKACEUYYIT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL296512



BindingDB 50099255
IBM Patent System BE3BF46CD3979D9E0E7A36FD241DAFCB
Nikkaji J1.542.205J
PubChem 9948670
PubChem: Thomson Pharma 14923430
SureChEMBL SCHEMBL8524754

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