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Compound Detail

CHEMBL2029654

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NC(=O)[C@H](CO)NC(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2029654
Phase Preclinical
Structure Type MOL
InChI Key MRYUWFABNNNLOY-JMTKMGNOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
0.47
ALogP
4
HBA
3
HBD
115.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O4S
MW 358.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.07

Literature References

PubMed DOI Target Context # Activities
22546675 10.1016/j.bmcl.2012.04.031 Sodium-dependent dopamine transporter 1
22546675 10.1016/j.bmcl.2012.04.031 Rattus norvegicus 1
22546675 10.1016/j.bmcl.2012.04.031 Cytochrome P450 2C19 1
22546675 10.1016/j.bmcl.2012.04.031 Canis familiaris 1

Data from ChEMBL 36 via Core Engine