Compound Detail

CHEMBL2029092

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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)CC(C)C)[C@@H]24

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2029092
Phase	Preclinical
Structure Type	MOL
InChI Key	QDQJWSSPAMZRIA-TUHDNREHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

684.7

MW (Da)

-2.29

ALogP

HBA

HBD

245.0

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C32H44O16
MW	684.69
Aromatic Rings	0
Heavy Atoms	48
NP-Likeness	3.15

Literature References

PubMed	DOI	Target Context	# Activities
33289552	10.1021/acs.jmedchem.0c01449	PANC-1	1
33289552	10.1021/acs.jmedchem.0c01449	SW1990	1
33289552	10.1021/acs.jmedchem.0c01449	MCF7	1
33289552	10.1021/acs.jmedchem.0c01449	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine