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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1683133
CHEMBL1683133
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H21F2N3

Additional synonyms for CHEMBL1683133 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@H](Cc1cc(F)ccc1F)C2CCN(CC2)c3ccncc3
Standard InChI InChI=1S/C18H21F2N3/c19-15-1-2-17(20)14(11-15)12-18(21)13-5- ...
Download InChI
Standard InChI Key BDKLBVJOAHIRMK-GOSISDBHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1683133

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
317.4 317.1704 3.15 4 42.15 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.88 2.96 -.91 2 23 0.94

Structural Alerts

There are no structural alerts for CHEMBL1683133

Compound Cross References

ChemSpider ChemSpider:BDKLBVJOAHIRMK-GOSISDBHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1683133



BindingDB 50338427
PubChem 53325399
ZINC ZINC000066112398

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