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Compound Detail

CHEMBL133297

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CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCC(CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)NCCc2ccc(OC)c(OCc3ccccc3)c2)O1

Basic Information

ChEMBL ID CHEMBL133297
Phase Preclinical
Structure Type MOL
InChI Key CGWXNUOTWPFOAC-AOZCBDOCSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

836.2
MW (Da)
10.49
ALogP
9
HBA
4
HBD
126.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
34
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H81NO8
MW 836.21
Aromatic Rings 2
Heavy Atoms 60
NP-Likeness 1.22

Literature References

PubMed DOI Target Context # Activities
14592516 10.1016/j.bmcl.2003.08.045 Mitochondrial complex I; NADH oxidoreductase 1
14592516 10.1016/j.bmcl.2003.08.045 Unchecked 1

Data from ChEMBL 36 via Core Engine