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Compound Detail

CHEMBL4103309

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O=C(OCCO[N+](=O)[O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OCc5ccccc5)cc4)cc(=O)c3c(O)c2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4103309
Phase Preclinical
Structure Type MOL
InChI Key NTJDSHIWGHFVAO-KHZZBJNGSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

731.7
MW (Da)
3.26
ALogP
15
HBA
4
HBD
226.7
PSA (Ų)
0.06
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H33NO15
MW 731.66
Aromatic Rings 5
Heavy Atoms 53
NP-Likeness 0.69

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