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Compound Detail

CHEMBL2022401

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CC1(C)[C@@H](OC(=O)c2cc(=O)c3ccccc3o2)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc(C(F)(F)F)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2022401
Phase Preclinical
Structure Type MOL
InChI Key WRYJUOQRKWUNFZ-NNOXMJEZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

787.0
MW (Da)
11.88
ALogP
6
HBA
0
HBD
82.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H57F3O6
MW 786.97
Aromatic Rings 3
Heavy Atoms 57
NP-Likeness 1.60

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