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Compound Detail

CHEMBL4072046

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O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072046
Phase Preclinical
Structure Type MOL
InChI Key DZEGOFZJGREHGY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
5.54
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22Cl2N2O
MW 413.35
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.59

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