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Compound Detail

CHEMBL50030

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COc1c(C)cnc(CSc2nc3ccccc3[nH]2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50030
Phase Preclinical
Structure Type MOL
InChI Key VTVRIUZRAIVZSC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.88
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.74
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 C16H17N3OS
MW 299.40
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.62

Literature References

PubMed DOI Target Context # Activities
9599229 10.1021/jm970165r Helicobacter pylori 1
9599229 10.1021/jm970165r No relevant target 1
31923859 10.1016/j.ejmech.2019.112027 Histone-lysine N-methyltransferase 2A/WDR5 1

Data from ChEMBL 36 via Core Engine