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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL62350
CHEMBL62350
Compound Name 8-PHENYL THEOPHYLLINE
ChEMBL Synonyms 8-PT | 8-Phenyltheophylline | 8-Phenyl-1,3-dimethylxanthine
Max Phase 0
Trade Names
Molecular Formula C13H12N4O2

Additional synonyms for CHEMBL62350 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3ccccc3
Standard InChI InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15- ...
Download InChI
Standard InChI Key PJFMAVHETLRJHJ-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL62350

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
256.3 256.096 1.34 1 69.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.06 1.14 1.63 1.54 2 19 0.84

Structural Alerts

There are no structural alerts for CHEMBL62350

Compound Cross References

ChemSpider ChemSpider:PJFMAVHETLRJHJ-UHFFFAOYSA-N
PubChem SID: 11111620 SID: 50106776 SID: 8139963 SID: 85231183 SID: 90341715
Wikipedia 8-Phenyltheophylline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL62350



ACToR 961-45-5
BindingDB 82015
eMolecules 1972333 489928
EPA CompTox Dashboard DTXSID90242119
FDA SRS E6M543P3BL
IBM Patent System 3155C864F8BBCA6BC467C834E26CAA58
Mcule MCULE-1759707029
MolPort MolPort-003-928-158 MolPort-002-605-303
Nikkaji J80.044I
PubChem 1922
PubChem: Thomson Pharma 14847880
SureChEMBL SCHEMBL516432
ZINC ZINC06530699

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