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Compound Detail

CHEMBL226520

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C[C@@]12CCC(=O)[C@](C)(CBr)[C@H]1CC[C@@]13C(=O)C4[C@H](C[C@H]12)[C@]4(C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226520
Phase Preclinical
Structure Type MOL
InChI Key JJRIGHWQPWXRBY-MXDVNMHNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.3
MW (Da)
3.58
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25BrO3
MW 393.32
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 3.36

Literature References

PubMed DOI Target Context # Activities
17547457 10.1021/np0603976 Aorta 1
17547457 10.1021/np0603976 HeLa 1

Data from ChEMBL 36 via Core Engine