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Compound Detail

CHEMBL5088176

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OC[C@H]1O[C@@H](OCCCCc2cn(CCCCc3ccc(O)c(/C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088176
Phase Preclinical
Structure Type MOL
InChI Key CPMPZKJNKKACAD-WIOCLYCCSA-N
0
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

495.5
MW (Da)
-0.65
ALogP
13
HBA
6
HBD
195.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33N5O8
MW 495.53
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.39

Activity Summary

IC50 1 meas.

Pharmacokinetic Data

Parameter Value Units Species
Cmax 96700.0 nM Mus musculus
MRT 0.25 hr Mus musculus
Tmax 0.1167 hr Mus musculus

Literature References

PubMed DOI Target Context # Activities
35255209 10.1021/acs.jmedchem.1c01748 Acetylcholinesterase 14
35255209 10.1021/acs.jmedchem.1c01748 ADMET 4
35255209 10.1021/acs.jmedchem.1c01748 Unchecked 1

Data from ChEMBL 36 via Core Engine