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Compound Detail

CHEMBL4085946

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COc1cc(NC(C)=O)c2c(c1)C(CC#N)(OC(C)=O)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085946
Phase Preclinical
Structure Type MOL
InChI Key HTXOGVHRKQZGKO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
1.28
ALogP
6
HBA
2
HBD
117.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N3O5
MW 317.30
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.19

Literature References

PubMed DOI Target Context # Activities
28687205 10.1016/j.bmcl.2017.06.065 Oryctolagus cuniculus 3
30902399 10.1016/j.bmc.2019.03.028 Glycogen synthase kinase-3 beta 2
28687205 10.1016/j.bmcl.2017.06.065 Rattus norvegicus 1
34780899 10.1016/j.bmcl.2021.128449 Unchecked 1

Data from ChEMBL 36 via Core Engine