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Compound Detail

CHEMBL1770261

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C[C@@H](CO)CCC(=O)[C@@H](C)C1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770261
Phase Preclinical
Structure Type MOL
InChI Key QLZQVINBPUTZMB-JDPGQWNWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

742.9
MW (Da)
1.27
ALogP
13
HBA
8
HBD
215.8
PSA (Ų)
0.15
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H66O13
MW 742.94
Aromatic Rings 0
Heavy Atoms 52
NP-Likeness 2.41

Literature References

PubMed DOI Target Context # Activities
21482468 10.1016/j.bmcl.2011.03.065 HCT-8 1
21482468 10.1016/j.bmcl.2011.03.065 Bel-7402 1
21482468 10.1016/j.bmcl.2011.03.065 KETR3 1
21482468 10.1016/j.bmcl.2011.03.065 A2780 1
21482468 10.1016/j.bmcl.2011.03.065 MCF7 1
21482468 10.1016/j.bmcl.2011.03.065 A549 1
21482468 10.1016/j.bmcl.2011.03.065 BGC-823 1

Data from ChEMBL 36 via Core Engine