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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2331653
CHEMBL2331653
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H21F3N4O3

Additional synonyms for CHEMBL2331653 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1nc2CCN(Cc2c(n1)C(=O)N)C(=O)CCc3ccc(OC(F)(F)F)cc3
Standard InChI InChI=1S/C20H21F3N4O3/c1-2-16-25-15-9-10-27(11-14(15)18(26-1 ...
Download InChI
Standard InChI Key VYKWUKHQWPYYBR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2331653

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
422.4 422.1566 3.93 7 98.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .14 2.61 2.61 2 30 0.73

Structural Alerts

There are no structural alerts for CHEMBL2331653

Compound Cross References

ChemSpider ChemSpider:VYKWUKHQWPYYBR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2331653



BindingDB 50428104
PubChem 71540078
PubChem: Thomson Pharma 163537604
ZINC ZINC000095592115

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