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Compound Detail

CHEMBL114668

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COc1cc(N(C=O)CC2=CNc3nc(N)nc(N)c3C2C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114668
Phase Preclinical
Structure Type MOL
InChI Key NWCVRWADTOTHFI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
1.74
ALogP
9
HBA
3
HBD
137.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N6O4
MW 400.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.09

Literature References

PubMed DOI Target Context # Activities
8230134 10.1021/jm00074a026 Dihydrofolate reductase 2

Data from ChEMBL 36 via Core Engine