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Compound Detail

CHEMBL74063

ISOCAFFIENE
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Cn1c(=O)c2ncn(C)c2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74063
Name ISOCAFFIENE
Phase Preclinical
Structure Type MOL
InChI Key LPHGQDQBBGAPDZ-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

194.2
MW (Da)
-1.03
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H10N4O2
MW 194.19
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.83

Activity Summary

Ki 1 meas.

Literature References

PubMed DOI Target Context # Activities
2795597 10.1021/jm00130a004 Adenosine receptor A1 1
10411473 10.1021/jm980469t Unchecked 1

Data from ChEMBL 36 via Core Engine