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Compound Detail

CHEMBL3741544

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COc1cc2c(cc1C(=O)N(C)C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3741544
Phase Preclinical
Structure Type MOL
InChI Key VYEXBWJQIUCCFH-BBTUJRGHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.5
MW (Da)
3.40
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31NO3
MW 345.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.33

Literature References

PubMed DOI Target Context # Activities
27187855 10.1016/j.ejmech.2016.04.071 NON-PROTEIN TARGET 3
26375352 10.1016/j.ejmech.2015.08.057 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine