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Compound Detail

CHEMBL5413008

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CCOc1ncc2cc(-c3ccc4c(c3)OCC3(CCN(C)CC3)O4)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413008
Phase Preclinical
Structure Type MOL
InChI Key KXSMAWUFULFPIJ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

550.6
MW (Da)
4.68
ALogP
9
HBA
0
HBD
87.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28F2N4O5
MW 550.56
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.79

Literature References

PubMed DOI Target Context # Activities
36961373 10.1021/acs.jmedchem.2c02006 S-adenosylmethionine synthase isoform type-2 1
36961373 10.1021/acs.jmedchem.2c02006 HCT-116 1
38166392 10.1021/acs.jmedchem.3c01770 No relevant target 1

Data from ChEMBL 36 via Core Engine