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Compound Detail

CHEMBL35887

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O=C(O)CCSC(SCCC(=O)O)c1ccccc1OCCCCCCCCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35887
Phase Preclinical
Structure Type MOL
InChI Key NTCBMSQQWHGTLU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
5.20
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34O6S2
MW 458.64
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.05

Literature References

PubMed DOI Target Context # Activities
3016267 10.1021/jm00158a021 Cysteinyl leukotriene receptor 2

Data from ChEMBL 36 via Core Engine