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Compound Detail

CHEMBL4454672

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CCCCNC(=O)c1ccc(-c2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454672
Phase Preclinical
Structure Type MOL
InChI Key QRQLKYUMDXLXRW-VQTJNVASSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
5.49
ALogP
5
HBA
1
HBD
71.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N3O3S
MW 479.65
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.65

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