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Compound Detail

CHEMBL1253560

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C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)c1ccc(-c3ccccc3)cc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1253560
Phase Preclinical
Structure Type MOL
InChI Key BALKAFKOOJUWBH-ITTWOECOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

788.9
MW (Da)
6.89
ALogP
12
HBA
2
HBD
172.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H56O12
MW 788.93
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness 1.72

Literature References

PubMed DOI Target Context # Activities
20615710 10.1016/j.bmc.2010.06.032 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 1

Data from ChEMBL 36 via Core Engine