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Compound Detail

CHEMBL4065473

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COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)OCCO[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065473
Phase Preclinical
Structure Type MOL
InChI Key SORDRIVGUXIYPV-MDYSUIJBSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

579.5
MW (Da)
0.12
ALogP
15
HBA
4
HBD
226.7
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO15
MW 579.47
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 1.12

Literature References

PubMed DOI Target Context # Activities
28458133 10.1016/j.ejmech.2017.03.020 No relevant target 6
28458133 10.1016/j.ejmech.2017.03.020 MCF7 1
28458133 10.1016/j.ejmech.2017.03.020 HCT-116 1
28458133 10.1016/j.ejmech.2017.03.020 PC-3 1
28458133 10.1016/j.ejmech.2017.03.020 HepG2 1
28458133 10.1016/j.ejmech.2017.03.020 L02 1

Data from ChEMBL 36 via Core Engine