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Compound Detail

CHEMBL5279287

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C/C=C(/C)C(=O)OC[C@H]1c2c(c(O)c(C)c3c2OCO3)C[C@H]2CN(C)C[C@H](C#N)N21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279287
Phase Preclinical
Structure Type MOL
InChI Key XJKHLPOCZXKEDZ-TVGMJVJTSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
2.04
ALogP
8
HBA
1
HBD
95.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O5
MW 413.47
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 1.43

Literature References

PubMed DOI Target Context # Activities
36631738 10.1021/acs.jnatprod.2c00974 DU-145 1
36631738 10.1021/acs.jnatprod.2c00974 HCT-116 1

Data from ChEMBL 36 via Core Engine