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Compound Detail

CHEMBL226100

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C=C1[C@H]2CC[C@@]34C(=O)C5[C@H](C[C@H]3[C@]2(C)CC[C@@H]1Br)[C@]5(C)C4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226100
Phase Preclinical
Structure Type MOL
InChI Key NLRNRPHWVNWXFE-HOLVSLRHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.3
MW (Da)
3.93
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23BrO2
MW 363.30
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 3.50

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