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Compound Detail

CHEMBL2047421

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CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@]5(C=O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047421
Phase Preclinical
Structure Type MOL
InChI Key NRUAJFGNWWQRRL-GOXWLBPLSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
3.40
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H38O6
MW 470.61
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.32

Literature References

PubMed DOI Target Context # Activities
28923386 10.1016/j.ejmech.2017.09.004 HeLa 3
28923386 10.1016/j.ejmech.2017.09.004 A549 3
28923386 10.1016/j.ejmech.2017.09.004 MCF7 3
22705001 10.1016/j.ejmech.2012.05.032 HeLa 2
22705001 10.1016/j.ejmech.2012.05.032 A549 2
22705001 10.1016/j.ejmech.2012.05.032 MCF7 2
22705001 10.1016/j.ejmech.2012.05.032 Vero 2
28923386 10.1016/j.ejmech.2017.09.004 Vero 2

Data from ChEMBL 36 via Core Engine