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Compound Detail

CHEMBL1253596

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

Basic Information

ChEMBL ID CHEMBL1253596
Phase Preclinical
Structure Type MOL
InChI Key WCJJPGJOVXCNNY-DDFXXJDFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

748.9
MW (Da)
5.94
ALogP
12
HBA
2
HBD
172.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H52O12
MW 748.87
Aromatic Rings 2
Heavy Atoms 54
NP-Likeness 1.62

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