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Compound Detail

CHEMBL4878563

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]5NC(=O)N[C@@H]53)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4878563
Phase Preclinical
Structure Type MOL
InChI Key TUEHQYIVHCKCAI-ALFKPOSZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

752.9
MW (Da)
3.94
ALogP
11
HBA
4
HBD
171.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H48N4O10S
MW 752.89
Aromatic Rings 2
Heavy Atoms 53
NP-Likeness 0.47

Literature References

PubMed DOI Target Context # Activities
32992133 10.1016/j.ejmech.2020.112830 A549 1
32992133 10.1016/j.ejmech.2020.112830 MCF7 1
32992133 10.1016/j.ejmech.2020.112830 SW480 1
32992133 10.1016/j.ejmech.2020.112830 SMMC-7721 1
32992133 10.1016/j.ejmech.2020.112830 HL-60 1

Data from ChEMBL 36 via Core Engine