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Compound Detail

CHEMBL5183823

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C/C=C(\C)[C@@H](O)[C@@H](C)/C=C(C)/C=C/C[C@H](C)/C=C/c1oc(OC)c(C)c(=O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5183823
Phase Preclinical
Structure Type MOL
InChI Key PIYNCLUPGLBENL-KPHWIWATSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

400.6
MW (Da)
5.77
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H36O4
MW 400.56
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 2.60

Literature References

PubMed DOI Target Context # Activities
34852194 10.1021/acs.jnatprod.1c00901 MDA-MB-231 1
34852194 10.1021/acs.jnatprod.1c00901 HT-29 1
34852194 10.1021/acs.jnatprod.1c00901 Huh-7 1
34852194 10.1021/acs.jnatprod.1c00901 NCI-H460 1
34852194 10.1021/acs.jnatprod.1c00901 A549 1
34852194 10.1021/acs.jnatprod.1c00901 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine