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Compound Detail

CHEMBL4518229

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COc1cc(/C=C/C(=O)OC[C@H](C)CCC[C@H](C)[C@@H]2CC[C@@H](C)c3c2cc(C(=O)O)c(O)c3O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4518229
Phase Preclinical
Structure Type MOL
InChI Key MCQIZULFAQDXNZ-FUQXGSJFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
6.19
ALogP
7
HBA
4
HBD
133.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H38O8
MW 526.63
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 1.47

Literature References

PubMed DOI Target Context # Activities
26960032 10.1021/acs.jnatprod.5b01128 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine