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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

Structural Alerts

There are no structural alerts for CHEMBL74063

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

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
eMolecules 594846
EPA CompTox Dashboard DTXSID70199859
IBM Patent System 545254002AA72F01B01D15EC7CEF4B63 024CA100F6B5B0799CF61026103FBF75
Mcule MCULE-2772141528
Nikkaji J11.588F
PubChem 1326
PubChem: Thomson Pharma 14993137
SureChEMBL SCHEMBL515995
ZINC ZINC00403604

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