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Compound Detail

CHEMBL454626

13-EPOXYPSEUROTIN A
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CCC1OC1[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454626
Name 13-EPOXYPSEUROTIN A
Phase Preclinical
Structure Type MOL
InChI Key SHOUSMFNFSMUPQ-QQNHFXCQSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
-0.79
ALogP
9
HBA
4
HBD
154.9
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO9
MW 447.44
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 2.02

Literature References

PubMed DOI Target Context # Activities
19179074 10.1016/j.bmcl.2009.01.029 Unchecked 1

Data from ChEMBL 36 via Core Engine