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Compound Detail

CHEMBL3126458

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CCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126458
Phase Preclinical
Structure Type MOL
InChI Key SMRRURIDJPKLHD-RCQGQYLDSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

632.9
MW (Da)
9.21
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H60O5
MW 632.93
Aromatic Rings 1
Heavy Atoms 46
NP-Likeness 2.47

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
24480359 10.1016/j.ejmech.2013.12.049 Protease 1

Data from ChEMBL 36 via Core Engine