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Compound Detail

CHEMBL23054

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COc1ccc(OC)c(N(C)Cc2coc3nc(N)nc(N)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23054
Phase Preclinical
Structure Type MOL
InChI Key VQKKJBBJXLPRIS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
2.04
ALogP
8
HBA
2
HBD
112.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N5O3
MW 329.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.73

Literature References

PubMed DOI Target Context # Activities
9548816 10.1021/jm970537w Dihydrofolate reductase 2
9548816 10.1021/jm970537w Unchecked 2
9548816 10.1021/jm970537w Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine