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Compound Detail

CHEMBL198539

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CC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(Cc1ccc(Br)cc1)C(=O)C(=O)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198539
Phase Preclinical
Structure Type MOL
InChI Key VCKGCCQMUHSLGO-VHYCJAOWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

642.7
MW (Da)
4.15
ALogP
7
HBA
2
HBD
104.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H40BrN3O5S2
MW 642.68
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness -0.34

Literature References

PubMed DOI Target Context # Activities
16185867 10.1016/j.bmcl.2005.08.064 Calpain-1 catalytic subunit 1
16185867 10.1016/j.bmcl.2005.08.064 Unchecked 1

Data from ChEMBL 36 via Core Engine