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Compound Detail

CHEMBL5568500

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCOCCc1cn(CCCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568500
Phase Preclinical
Structure Type MOL
InChI Key ILGBGVZNYORAKB-YPKPFQOOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

852.9
MW (Da)
4.64
ALogP
15
HBA
2
HBD
215.8
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H48N6O12
MW 852.90
Aromatic Rings 4
Heavy Atoms 62
NP-Likeness -0.60

Literature References

PubMed DOI Target Context # Activities
38171146 10.1016/j.ejmech.2023.116067 MCF7 1
38171146 10.1016/j.ejmech.2023.116067 A549 1
38171146 10.1016/j.ejmech.2023.116067 HepG2 1
38171146 10.1016/j.ejmech.2023.116067 MGC-803 1
38171146 10.1016/j.ejmech.2023.116067 HeLa 1
38171146 10.1016/j.ejmech.2023.116067 U-937 1

Data from ChEMBL 36 via Core Engine