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Compound Detail

CHEMBL4166217

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COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCC(=O)N2CCc2cc4c(cc2[C@H]13)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166217
Phase Preclinical
Structure Type MOL
InChI Key PKSACAFTJGLPOS-KSZYUSJVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
1.72
ALogP
10
HBA
2
HBD
141.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35NO10
MW 545.59
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 1.81

Literature References

PubMed DOI Target Context # Activities
29286665 10.1021/acs.jnatprod.7b00541 ADMET 3
29286665 10.1021/acs.jnatprod.7b00541 HL-60 1

Data from ChEMBL 36 via Core Engine