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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL179691
CHEMBL179691
Compound Name
ChEMBL Synonyms NBI-42902
Max Phase 0
Trade Names
Molecular Formula C27H24F3N3O3

Additional synonyms for CHEMBL179691 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(C2=C(C)N(Cc3c(F)cccc3F)C(=O)N(C[C@H](N)c4ccccc4)C2= ...
Download SMILES
Standard InChI InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)2 ...
Download InChI
Standard InChI Key CJUWBZDJMYYRDG-QFIPXVFZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL179691

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
495.5 495.177 4.16 7 79.25 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.49 5.29 4.17 4 36 0.42

Structural Alerts

There are no structural alerts for CHEMBL179691

Compound Cross References

ChemSpider ChemSpider:CJUWBZDJMYYRDG-QFIPXVFZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL179691



BindingDB 50162007
FDA SRS 3FWQ4MD98O
Guide to Pharmacology 1178 1187
IBM Patent System 95D571ACC78BF48B43E0E5E9ED93CD0A
PubChem 11167850
PubChem: Thomson Pharma 16247393
SureChEMBL SCHEMBL5758034
ZINC ZINC000006716969

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