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Compound Detail

CHEMBL3288083

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CC1(C)[C@@H](OS(=O)(=O)[O-])CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@]6(C)CO6)CC[C@]5(C)[C@@H](OS(=O)(=O)[O-])C[C@@]4(C)[C@]3(C)CC[C@@H]12.[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3288083
Phase Preclinical
Structure Type MOL
InChI Key JXXLIPOTRSLFEI-DYEBMMPOSA-L
Parent Compound CHEMBL3306949
Active Moiety CHEMBL3306949
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

618.9
MW (Da)
5.86
ALogP
7
HBA
2
HBD
139.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H48Na2O9S2
MW 662.82
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 2.28

Literature References

PubMed DOI Target Context # Activities
24835788 10.1016/j.bmc.2014.04.050 Acetylcholinesterase 2
24835788 10.1016/j.bmc.2014.04.050 Cholinesterase 2

Data from ChEMBL 36 via Core Engine