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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL21156
CHEMBL21156
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H16FN3O

Additional synonyms for CHEMBL21156 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1nc2c3ccc(F)cc3c4C(=O)NC=Cc4c2[nH]1
Standard InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)1 ...
Download InChI
Standard InChI Key VNDWQCSOSCCWIP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL21156

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
309.3 309.1277 3.99 0 61.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.77 6.25 5.37 5.32 4 23 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL21156. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VNDWQCSOSCCWIP-UHFFFAOYSA-N
PubChem SID: 103905610 SID: 174006716

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL21156



BindingDB 26198 50109821
Brenda 155480
ChEBI 87103
DrugBank DB04716
eMolecules 31507585
EPA CompTox Dashboard DTXSID40420526
FDA SRS LDX3F0CCST
Guide to Pharmacology 5992
IBM Patent System 9F52BF9BDE3BA915F32C40B1F2894786 2F20509F3BB9582C63B9CCF6382BE80A
MolPort MolPort-006-169-902 MolPort-021-804-969
Nikkaji J1.696.482D
PDBe IZA
PubChem 5494425
PubChem: Thomson Pharma 14894341
SureChEMBL SCHEMBL904545
ZINC ZINC000012504479

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