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Compound Detail

CHEMBL4075865

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O=C(O)CN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075865
Phase Preclinical
Structure Type MOL
InChI Key KMGCACSPMXWHQO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

331.2
MW (Da)
2.27
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16Cl2N2O3
MW 331.20
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.79

Literature References

PubMed DOI Target Context # Activities
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 1 1
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent betaine transporter 1
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 2 1
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 3 1

Data from ChEMBL 36 via Core Engine