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Compound Detail

CHEMBL3289730

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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O/C(=N\C6CCCCC6)NC6CCCCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289730
Phase Preclinical
Structure Type MOL
InChI Key XGTJWNVNQGTBDI-MQXHQLTJSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

677.0
MW (Da)
9.48
ALogP
5
HBA
2
HBD
88.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H68N2O4
MW 677.03
Aromatic Rings 0
Heavy Atoms 49
NP-Likeness 2.09

Literature References

PubMed DOI Target Context # Activities
24853320 10.1016/j.bmc.2014.04.046 Acetylcholinesterase 1
24853320 10.1016/j.bmc.2014.04.046 Cholinesterase 1

Data from ChEMBL 36 via Core Engine