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Compound Detail

CHEMBL1800525

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COc1ccnc(CSC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800525
Phase Preclinical
Structure Type MOL
InChI Key KRXULBYKKCMJCN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

199.3
MW (Da)
1.96
ALogP
4
HBA
0
HBD
31.4
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 C9H13NO2S
MW 199.28
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.39

Literature References

PubMed DOI Target Context # Activities
21684157 10.1016/j.bmcl.2011.05.073 Nitric oxide synthase, inducible 1
21684157 10.1016/j.bmcl.2011.05.073 Nitric oxide synthase 3 1
21684157 10.1016/j.bmcl.2011.05.073 Nitric oxide synthase 1 1

Data from ChEMBL 36 via Core Engine