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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL74063
CHEMBL74063
Compound Name ISOCAFFIENE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H10N4O2

Additional synonyms for CHEMBL74063 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2c(ncn2C)C1=O
Standard InChI InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4 ...
Download InChI
Standard InChI Key LPHGQDQBBGAPDZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL74063

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
194.2 194.0804 -0.38 0 58.44 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .74 -.27 -.27 1 14 0.57

Structural Alerts

There are no structural alerts for CHEMBL74063

Compound Cross References

ChemSpider ChemSpider:LPHGQDQBBGAPDZ-UHFFFAOYSA-N
PubChem SID: 89852472

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL74063



ACToR 519-32-4
BindingDB 50291815
Brenda 51267
eMolecules 594846
EPA CompTox Dashboard DTXSID70199859
IBM Patent System 545254002AA72F01B01D15EC7CEF4B63 024CA100F6B5B0799CF61026103FBF75
Mcule MCULE-2772141528
MolPort MolPort-003-959-727
Nikkaji J11.588F
PubChem 1326
PubChem: Thomson Pharma 14993137
SureChEMBL SCHEMBL515995
ZINC ZINC000000403604

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