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Compound Detail

CHEMBL223196

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COc1ccc2c(c1)C1=NN(C(C)=O)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223196
Phase Preclinical
Structure Type MOL
InChI Key UCAGFTOKCNOUHE-IGKIAQTJSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
5.14
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N2O3
MW 426.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.43

Literature References

PubMed DOI Target Context # Activities
17361994 10.1021/jm061016o Jurkat 1

Data from ChEMBL 36 via Core Engine