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Compound Detail

CHEMBL55538

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COC(=O)[C@]12CCC(C)(C)CC1C1=CC[C@@H]3[C@@]4(C)C=C(Br)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55538
Phase Preclinical
Structure Type MOL
InChI Key KANFXXWQLKBBFH-OKVRPVKOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
8.03
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H45BrO3
MW 545.60
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.77

Literature References

PubMed DOI Target Context # Activities
10794703 10.1021/jm000008j Mus musculus 1
10617085 10.1016/s0960-894x(99)00623-x Mus musculus 1

Data from ChEMBL 36 via Core Engine