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Compound Detail

CHEMBL4465445

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CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)/C=C\C=C\[C@@H](OCCC4=CC(=O)OC4)[C@@H](C)O)[C@](C)([C@@]2(CO)CC1)[C@@]31CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465445
Phase Preclinical
Structure Type MOL
InChI Key JGIYRVDWRBKREW-MNBNSITNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
2.32
ALogP
9
HBA
2
HBD
124.0
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H38O9
MW 530.61
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.36

Literature References

PubMed DOI Target Context # Activities
30457333 10.1021/acs.jnatprod.8b00823 BT-549 1
30457333 10.1021/acs.jnatprod.8b00823 HCC70 1
30457333 10.1021/acs.jnatprod.8b00823 MDA-MB-231 1
30457333 10.1021/acs.jnatprod.8b00823 MDA-MB-468 1

Data from ChEMBL 36 via Core Engine