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Compound Detail

CHEMBL4857765

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CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(OC)C[C@@H](OC)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857765
Phase Preclinical
Structure Type MOL
InChI Key MDSJIWJLEKEJNW-URCDHOKZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

821.1
MW (Da)
6.97
ALogP
12
HBA
2
HBD
148.4
PSA (Ų)
0.17
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H76O12
MW 821.10
Aromatic Rings 0
Heavy Atoms 58
NP-Likeness 1.36

Literature References

PubMed DOI Target Context # Activities
34225450 10.1021/acs.jnatprod.1c00297 MDA-MB-231 1
34225450 10.1021/acs.jnatprod.1c00297 LNCaP C4-2B 1
34225450 10.1021/acs.jnatprod.1c00297 CWR22R 1
34225450 10.1021/acs.jnatprod.1c00297 NCI-H446 1
34225450 10.1021/acs.jnatprod.1c00297 MGC-803 1

Data from ChEMBL 36 via Core Engine