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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL200177
CHEMBL200177
Compound Name
ChEMBL Synonyms TPA-023
Max Phase 0
Trade Names
Molecular Formula C20H22FN7O

Additional synonyms for CHEMBL200177 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCn1ncnc1COc2nn3c(nnc3cc2C(C)(C)C)c4ccccc4F
Standard InChI InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2, ...
Download InChI
Standard InChI Key QKIWQBLNTSQOLY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL200177

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
395.4 395.187 3.42 5 83.02 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.08 4.21 4.21 4 29 0.51

Structural Alerts

There are no structural alerts for CHEMBL200177

Compound Cross References

ChemSpider ChemSpider:QKIWQBLNTSQOLY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL200177



BindingDB 50176771
DrugBank DB12238
EPA CompTox Dashboard DTXSID10179938
FDA SRS 1FI3KTC550
Guide to Pharmacology 4327
IBM Patent System 7BEC41CBA9A83362ECB9A239579B6A32
MolPort MolPort-046-417-688
Nikkaji J2.456.516E
PubChem 9908684
PubChem: Thomson Pharma 14878823
SureChEMBL SCHEMBL1042961
ZINC ZINC000000602381

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