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Compound Detail

CHEMBL518044

DEMETHYLREGELIN
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C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518044
Name DEMETHYLREGELIN
Phase Preclinical
Structure Type MOL
InChI Key QGMNTKNSMLYTKS-BHHXOIJJSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

470.7
MW (Da)
6.27
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H46O4
MW 470.69
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.12

Literature References

PubMed DOI Target Context # Activities
14510595 10.1021/np0301543 Aldo-keto reductase family 1 member B1 2

Data from ChEMBL 36 via Core Engine