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Compound Detail

CHEMBL70727

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O=C1O[C@@]2(c3ccccc3)CCCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70727
Phase Preclinical
Structure Type MOL
InChI Key ABVKXNUGFYSMIK-CYBMUJFWSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
2.04
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13NO3
MW 231.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.22

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
7932556 10.1021/jm00046a013 Mus musculus 4
2846842 10.1021/jm00119a025 Mus musculus 3
2846842 10.1021/jm00119a025 Sodium channel alpha subunits; brain (Types I, II, III) 1
7932556 10.1021/jm00046a013 No relevant target 1
7932556 10.1021/jm00046a013 Sodium channel alpha subunits; brain (Types I, II, III) 1

Data from ChEMBL 36 via Core Engine