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Compound Detail

CHEMBL16522

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C[S+]([O-])c1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16522
Phase Preclinical
Structure Type MOL
InChI Key FLLOWHGYYIGHGP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
4.24
ALogP
5
HBA
1
HBD
69.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N2O2S2
MW 352.53
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.36

Literature References

PubMed DOI Target Context # Activities
10197960 10.1021/jm980570y Prostaglandin G/H synthase 1 2
10197960 10.1021/jm980570y Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine