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Compound Detail

CHEMBL229738

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COc1ccc2c(c1)c(CC(=O)OCCN(C)/[N+]([O-])=N/OCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229738
Phase Preclinical
Structure Type MOL
InChI Key LYMCMAZLKXOIDD-IKPAITLHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

547.0
MW (Da)
3.65
ALogP
10
HBA
0
HBD
134.7
PSA (Ų)
0.09
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27ClN4O8
MW 546.96
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.61

Literature References

PubMed DOI Target Context # Activities
17509888 10.1016/j.bmc.2007.05.009 Rattus norvegicus 2
17509888 10.1016/j.bmc.2007.05.009 Unchecked 2
17509888 10.1016/j.bmc.2007.05.009 Prostaglandin G/H synthase 1 1
17509888 10.1016/j.bmc.2007.05.009 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine