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Compound Detail

CHEMBL4857994

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COCCOc1cc2ncnc(Sc3nnnn3-c3ccccc3)c2cc1OCCOC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857994
Phase Preclinical
Structure Type MOL
InChI Key VRAKSDLCXRKMGM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
2.81
ALogP
11
HBA
0
HBD
106.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N6O4S
MW 454.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.75

Literature References

PubMed DOI Target Context # Activities
34416665 10.1016/j.ejmech.2021.113778 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine