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Compound Detail

CHEMBL309519

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O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL309519
Phase Preclinical
Structure Type MOL
InChI Key KHFZJPPLEJYSSI-UPQXWMOTSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
5.15
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.34
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 C27H31NO4S
MW 465.62
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.22

Literature References

PubMed DOI Target Context # Activities
12773047 10.1021/jm020517g Prostaglandin D2 receptor 1

Data from ChEMBL 36 via Core Engine