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Compound Detail

CHEMBL237412

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COc1ccc2c(c1)c(CC(=O)NOCCO)c(C)n2C(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237412
Phase Preclinical
Structure Type MOL
InChI Key IHNHZPUXLFCCIX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
2.88
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN2O5
MW 416.86
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.90

Literature References

PubMed DOI Target Context # Activities
17994684 10.1021/jm0611861 Prostaglandin G/H synthase 1 4
17994684 10.1021/jm0611861 Prostaglandin G/H synthase 2 2

Data from ChEMBL 36 via Core Engine