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Compound Detail

CHEMBL386006

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NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO)c(F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386006
Phase Preclinical
Structure Type MOL
InChI Key DYWFOLSWNLEAHG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
2.74
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.57
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 C18H17ClFN3O4S
MW 425.87
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.30

Pharmacokinetic Data

Parameter Value Units Species
T1/2 39.2 hr Homo sapiens

Literature References

PubMed DOI Target Context # Activities
17335184 10.1021/jm0607247 ADMET 1
17335184 10.1021/jm0607247 Prostaglandin G/H synthase 2 1
17335184 10.1021/jm0607247 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine