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Compound Detail

CHEMBL2029652

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CC(=O)N1CCN(C(=O)C[S+]([O-])C2c3ccccc3-c3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2029652
Phase Preclinical
Structure Type MOL
InChI Key NSGTXPDWQWRIGW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
2.20
ALogP
3
HBA
0
HBD
63.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O3S
MW 382.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.52

Pharmacokinetic Data

Parameter Value Units Species
Cmax 6286.0 ng/g Rattus norvegicus
Cmax 416.0 ng/g Rattus norvegicus
Tmax 0.8 hr Rattus norvegicus
Tmax 0.8 hr Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
22546675 10.1016/j.bmcl.2012.04.031 Plasma 3
22546675 10.1016/j.bmcl.2012.04.031 Brain 3
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