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Compound Detail

CHEMBL4174530

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COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)[C@@](O)(CCC(C)(C)O)CC(=O)O)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174530
Phase Preclinical
Structure Type MOL
InChI Key GSBQSICGIBSDBW-JUIYCPNDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
2.10
ALogP
9
HBA
3
HBD
135.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H35NO9
MW 517.58
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 2.06

Literature References

PubMed DOI Target Context # Activities
29286665 10.1021/acs.jnatprod.7b00541 ADMET 3
29286665 10.1021/acs.jnatprod.7b00541 HL-60 1
35148094 10.1021/acs.jnatprod.1c00888 HL-60 1
35148094 10.1021/acs.jnatprod.1c00888 HeLa 1

Data from ChEMBL 36 via Core Engine