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Compound Detail

CHEMBL2029648

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O=C(C[S+]([O-])C1c2ccccc2-c2ccccc21)NCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2029648
Phase Preclinical
Structure Type MOL
InChI Key BUEADTXXLOLAMF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
1.61
ALogP
3
HBA
2
HBD
72.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO3S
MW 315.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.24

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