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Compound Detail

CHEMBL1172445

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COc1ccc(-n2cc(CSc3ccc(OCC(=O)O)c(C)c3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172445
Phase Preclinical
Structure Type MOL
InChI Key DJOFFXNEOWDXOM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
3.34
ALogP
7
HBA
1
HBD
86.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O4S
MW 385.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.78

Literature References

PubMed DOI Target Context # Activities
20403648 10.1016/j.ejmech.2010.03.035 Unchecked 1

Data from ChEMBL 36 via Core Engine