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Compound Detail

CHEMBL100880

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CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100880
Phase Preclinical
Structure Type MOL
InChI Key MYCAUYAHMJYCCG-SEIZEGDVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
4.15
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38N2O3
MW 426.60
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.54

Literature References

PubMed DOI Target Context # Activities
14611855 10.1016/s0960-894x(03)00588-2 Protein phosphatase 1B 1
14611855 10.1016/s0960-894x(03)00588-2 Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine