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Compound Detail

CHEMBL4544133

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COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1N1CC(C(N)=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544133
Phase Preclinical
Structure Type MOL
InChI Key BUPDVKKSXYCZGX-DLBZAZTESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
2.15
ALogP
5
HBA
1
HBD
88.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O3
MW 396.49
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.74

Literature References

PubMed DOI Target Context # Activities
31327675 10.1016/j.bmc.2019.06.027 Class 1 phosphodiesterase PDEB1 1

Data from ChEMBL 36 via Core Engine