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Compound Detail

CHEMBL552097

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CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@]2(O)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552097
Phase Preclinical
Structure Type MOL
InChI Key JRLMORJQWUCKFI-XESGGTJHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
0.47
ALogP
7
HBA
2
HBD
104.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O7
MW 390.43
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 2.84

Literature References

PubMed DOI Target Context # Activities
19637874 10.1021/jm900342g PC-3 1
19637874 10.1021/jm900342g MDA-MB-468 1
19637874 10.1021/jm900342g SK-OV-3 1
38169372 10.1021/acs.jmedchem.3c01508 NCI-H1975 1
38169372 10.1021/acs.jmedchem.3c01508 BEAS-2B 1
38169372 10.1021/acs.jmedchem.3c01508 MCF7 1
38169372 10.1021/acs.jmedchem.3c01508 A549 1
38169372 10.1021/acs.jmedchem.3c01508 NCI-H460 1

Data from ChEMBL 36 via Core Engine