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Compound Detail

CHEMBL4244962

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CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4244962
Phase Preclinical
Structure Type MOL
InChI Key MDCGEAGEQVMWPE-SXGMEYSMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

208.3
MW (Da)
2.48
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H20O2
MW 208.30
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 2.77

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