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Compound Detail

CHEMBL4159052

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CCc1nnc(SCC(=O)Nc2ccc(OC)c(OC)c2)c2cc3sc(C)cc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159052
Phase Preclinical
Structure Type MOL
InChI Key MUAZBENDCJFMJE-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
4.56
ALogP
8
HBA
1
HBD
77.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O3S2
MW 442.57
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.05

Literature References

PubMed DOI Target Context # Activities
29031071 10.1016/j.ejmech.2017.09.033 Translocator protein 3
29031071 10.1016/j.ejmech.2017.09.033 HT-22 1
29031071 10.1016/j.ejmech.2017.09.033 Cytochrome P450 1A2 1
29031071 10.1016/j.ejmech.2017.09.033 Cytochrome P450 2D6 1
29031071 10.1016/j.ejmech.2017.09.033 Cytochrome P450 2C9 1
29031071 10.1016/j.ejmech.2017.09.033 Cytochrome P450 3A4 1
29031071 10.1016/j.ejmech.2017.09.033 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine