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Compound Detail

CHEMBL3398178

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C=C1CCC[C@@H]2[C@@](C)(Cc3cc(C(=O)OC)cc(O)c3O)[C@H](C)CC[C@@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3398178
Phase Preclinical
Structure Type MOL
InChI Key FMHCCRKQMUIWGQ-KKPDNJFZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
5.23
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.43
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 C23H32O4
MW 372.51
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 2.40

Literature References

PubMed DOI Target Context # Activities
25659617 10.1016/j.bmc.2015.01.021 DU-145 1
28558970 10.1016/j.bmcl.2017.05.060 Bacillus subtilis 1
28558970 10.1016/j.bmcl.2017.05.060 Staphylococcus aureus 1
28558970 10.1016/j.bmcl.2017.05.060 Klebsiella pneumoniae 1
28558970 10.1016/j.bmcl.2017.05.060 Escherichia coli 1
28558970 10.1016/j.bmcl.2017.05.060 A549 1
28558970 10.1016/j.bmcl.2017.05.060 MCF7 1
28558970 10.1016/j.bmcl.2017.05.060 HeLa 1
28558970 10.1016/j.bmcl.2017.05.060 WI-38 1

Data from ChEMBL 36 via Core Engine