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Compound Detail

CHEMBL3884603

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COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCOc2c(CCSC)c(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884603
Phase Preclinical
Structure Type MOL
InChI Key YXBQFJJTQFYOKW-PMERELPUSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

714.7
MW (Da)
7.18
ALogP
9
HBA
2
HBD
116.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H41Cl2N5O5S
MW 714.72
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -1.23

Literature References

PubMed DOI Target Context # Activities
27620969 10.1016/j.ejmech.2016.09.002 Glutathione hydrolase 1 proenzyme 2
27620969 10.1016/j.ejmech.2016.09.002 Unchecked 1
27620969 10.1016/j.ejmech.2016.09.002 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine