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Compound Detail

CHEMBL204917

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O=C(CSc1nnc2ccc3ccccc3n12)NCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204917
Phase Preclinical
Structure Type MOL
InChI Key YPPJLQGRWPRHHY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
3.33
ALogP
5
HBA
1
HBD
59.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4OS
MW 362.46
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.05

Literature References

PubMed DOI Target Context # Activities
16480270 10.1021/jm050639j Polyunsaturated fatty acid lipoxygenase ALOX15 1
16480270 10.1021/jm050639j Polyunsaturated fatty acid lipoxygenase ALOX12 1

Data from ChEMBL 36 via Core Engine