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Compound Detail

CHEMBL2029055

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CNCC[C@H](Oc1cccc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)ccc12)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2029055
Phase Preclinical
Structure Type MOL
InChI Key YAGXEFDTWYZUEO-PHHSGPBWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
1.91
ALogP
10
HBA
5
HBD
146.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO9S
MW 519.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.71

Literature References

PubMed DOI Target Context # Activities
15177457 10.1016/j.bmcl.2004.04.066 Sodium-dependent serotonin transporter 1
15177457 10.1016/j.bmcl.2004.04.066 Sodium-dependent noradrenaline transporter 1
15177457 10.1016/j.bmcl.2004.04.066 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine