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Compound Detail

CHEMBL4872751

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COC(=O)CCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872751
Phase Preclinical
Structure Type MOL
InChI Key PLPBONYAZDTYNO-VZIFUQBESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

835.0
MW (Da)
4.00
ALogP
15
HBA
3
HBD
199.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H50N6O11S
MW 834.95
Aromatic Rings 3
Heavy Atoms 59
NP-Likeness 0.03

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