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Compound Detail

CHEMBL2029091

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COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2029091
Phase Preclinical
Structure Type MOL
InChI Key ASHBUMOFZXVPPC-OSEXXACASA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

710.7
MW (Da)
-1.73
ALogP
16
HBA
6
HBD
245.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H46O16
MW 710.73
Aromatic Rings 0
Heavy Atoms 50
NP-Likeness 3.26

Literature References

PubMed DOI Target Context # Activities
33289552 10.1021/acs.jmedchem.0c01449 PANC-1 1
33289552 10.1021/acs.jmedchem.0c01449 SW1990 1

Data from ChEMBL 36 via Core Engine