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Compound Detail

CHEMBL4086991

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CO[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C(=O)O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086991
Phase Preclinical
Structure Type MOL
InChI Key AXORFPFQCUSJSV-RVYRPWHASA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

698.8
MW (Da)
3.81
ALogP
11
HBA
3
HBD
167.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H50O12
MW 698.81
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 2.34

Literature References

PubMed DOI Target Context # Activities
27983842 10.1021/acs.jnatprod.6b00924 HT-29 1

Data from ChEMBL 36 via Core Engine