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Compound Detail

CHEMBL114097

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COCCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114097
Phase Preclinical
Structure Type MOL
InChI Key KVNMMVFYGPFFPV-VQTJNVASSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.28
ALogP
5
HBA
1
HBD
65.7
PSA (Ų)
0.89
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 C21H24N2O3
MW 352.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.19

Literature References

PubMed DOI Target Context # Activities
9016325 10.1021/jm9605905 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine