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Compound Detail

CHEMBL539779

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COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(N(C)C)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539779
Phase Preclinical
Structure Type MOL
InChI Key VOFCEBUZRNOTSM-UHFFFAOYSA-N
Parent Compound CHEMBL1189926
Active Moiety CHEMBL1189926
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

548.6
MW (Da)
4.55
ALogP
10
HBA
0
HBD
97.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33ClN2O8
MW 585.05
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.32

Literature References

PubMed DOI Target Context # Activities
11405657 10.1021/jm000558h Phosphodiesterase 1 1
11405657 10.1021/jm000558h Phosphodiesterase 3 1
11405657 10.1021/jm000558h cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine