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Compound Detail

CHEMBL4251037

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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4251037
Phase Preclinical
Structure Type MOL
InChI Key JWDDEDFQFOCWRN-LTQNRFLVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

486.7
MW (Da)
6.15
ALogP
3
HBA
3
HBD
94.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H46O5
MW 486.69
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.90

Literature References

PubMed DOI Target Context # Activities
30057155 10.1016/j.bmc.2018.07.025 HT-29 2
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-231 1
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-435 1
30057155 10.1016/j.bmc.2018.07.025 OVCAR-3 1
30057155 10.1016/j.bmc.2018.07.025 Transcription factor p65 1

Data from ChEMBL 36 via Core Engine