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Compound Detail

CHEMBL3422333

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O=C(O)CSc1nnc2c(n1)[nH]c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422333
Phase Preclinical
Structure Type MOL
InChI Key FOTWYBLOBBPUIH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
1.68
ALogP
5
HBA
2
HBD
91.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8N4O2S
MW 260.28
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.49

Literature References

PubMed DOI Target Context # Activities
25695864 10.1021/jm5015814 Aldo-keto reductase family 1 member B7 1
25695864 10.1021/jm5015814 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine