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Compound Detail

CHEMBL5093842

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(CNC(=O)[C@@H]5O[C@H](OC)[C@H](NC(C)=O)[C@@H](O)[C@@H]5O)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093842
Phase Preclinical
Structure Type MOL
InChI Key ITEPUISQFXCUAN-KAFWRGRNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

711.7
MW (Da)
-0.53
ALogP
16
HBA
5
HBD
231.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H37N5O13
MW 711.68
Aromatic Rings 3
Heavy Atoms 51
NP-Likeness 0.55

Literature References

PubMed DOI Target Context # Activities
34837817 10.1016/j.bmc.2021.116501 HT-29 1
34837817 10.1016/j.bmc.2021.116501 HT-1080 1
34837817 10.1016/j.bmc.2021.116501 M21 1
34837817 10.1016/j.bmc.2021.116501 HaCaT 1

Data from ChEMBL 36 via Core Engine