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Compound Detail

CHEMBL2022402

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COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6C[C@@](C)(C(=O)OCc7ccc(Br)cc7F)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2022402
Phase Preclinical
Structure Type MOL
InChI Key JOZCNLTZVRJPLV-OTTQSMJFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

864.0
MW (Da)
12.08
ALogP
7
HBA
0
HBD
80.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H64BrFO7
MW 863.95
Aromatic Rings 2
Heavy Atoms 58
NP-Likeness 1.70

Literature References

PubMed DOI Target Context # Activities
22520261 10.1016/j.bmcl.2012.03.081 Hepatitis B virus 3
22520261 10.1016/j.bmcl.2012.03.081 Unchecked 3
22520261 10.1016/j.bmcl.2012.03.081 ADMET 1

Data from ChEMBL 36 via Core Engine