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Compound Detail

CHEMBL4069676

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O=C(NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069676
Phase Preclinical
Structure Type MOL
InChI Key FRCMFWOHRKPGFG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

408.3
MW (Da)
4.30
ALogP
4
HBA
1
HBD
75.5
PSA (Ų)
0.59
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 C19H19Cl2N3O3
MW 408.29
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.94

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