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Compound Detail

CHEMBL211035

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CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccnc4)s3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211035
Phase Preclinical
Structure Type MOL
InChI Key IOZRQIXIPZEKNW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
3.74
ALogP
7
HBA
1
HBD
78.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O2S2
MW 439.57
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.72

Literature References

PubMed DOI Target Context # Activities
16682193 10.1016/j.bmcl.2006.04.060 Jurkat 1
16682193 10.1016/j.bmcl.2006.04.060 Tyrosine-protein kinase ITK/TSK 1

Data from ChEMBL 36 via Core Engine