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Compound Detail

CHEMBL57637

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COc1cc(N2CCc3c(cnc4nc(N)nc(N)c34)C2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57637
Phase Preclinical
Structure Type MOL
InChI Key VRAQRVBTBLLOGP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
1.78
ALogP
9
HBA
2
HBD
121.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N6O3
MW 382.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.50

Literature References

PubMed DOI Target Context # Activities
9191971 10.1021/jm960693n Dihydrofolate reductase 2

Data from ChEMBL 36 via Core Engine