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Compound Detail

CHEMBL4455736

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COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCc2ccco2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455736
Phase Preclinical
Structure Type MOL
InChI Key ZIRYKILKBJTHRD-LEWJYISDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
5.48
ALogP
6
HBA
1
HBD
84.1
PSA (Ų)
0.43
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O4S
MW 503.62
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.94

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