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Compound Detail

CHEMBL29740

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COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29740
Phase Preclinical
Structure Type MOL
InChI Key XFETUZOSYZRHMX-OTYXRUKQSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

293.8
MW (Da)
3.03
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.69
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 C15H16ClNO3
MW 293.75
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.34

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
7562939 10.1021/jm00020a019 Rattus norvegicus 10
11170622 10.1021/jm000155h Rattus norvegicus 2
7562939 10.1021/jm00020a019 Mus musculus 2
7562939 10.1021/jm00020a019 ADMET 2
7562939 10.1021/jm00020a019 Sodium channel alpha subunits; brain (Types I, II, III) 1

Data from ChEMBL 36 via Core Engine