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Compound Detail

CHEMBL104860

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CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[nH]n2)[C@@]1(O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104860
Phase Preclinical
Structure Type MOL
InChI Key UBIWBYLUZIPQMQ-GGAORHGYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
2.91
ALogP
6
HBA
2
HBD
108.2
PSA (Ų)
0.69
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 C23H21N3O4
MW 403.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.29

Literature References

PubMed DOI Target Context # Activities
1920358 10.1021/jm00114a017 Sus scrofa 1
1920358 10.1021/jm00114a017 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine