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Compound Detail

CHEMBL4276743

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COc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4276743
Phase Preclinical
Structure Type MOL
InChI Key FLKMDMSTBJSAEQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
1.38
ALogP
8
HBA
1
HBD
100.2
PSA (Ų)
0.71
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 C20H25N5O4
MW 399.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.65

Literature References

PubMed DOI Target Context # Activities
30245393 10.1016/j.ejmech.2018.09.021 Rattus norvegicus 9
30245393 10.1016/j.ejmech.2018.09.021 Mus musculus 8
30245393 10.1016/j.ejmech.2018.09.021 ADMET 3
30245393 10.1016/j.ejmech.2018.09.021 Transient receptor potential cation channel subfamily A member 1 3
30245393 10.1016/j.ejmech.2018.09.021 3',5'-cyclic-AMP phosphodiesterase 4B 1
30245393 10.1016/j.ejmech.2018.09.021 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
34391892 10.1016/j.bmcl.2021.128318 No relevant target 1

Data from ChEMBL 36 via Core Engine