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Compound Detail

CHEMBL2031247

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COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccs3)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031247
Phase Preclinical
Structure Type MOL
InChI Key POJDBLMVJIMKBJ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.15
ALogP
7
HBA
3
HBD
97.9
PSA (Ų)
0.45
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 C22H21N3O5S2
MW 471.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.69

Literature References

PubMed DOI Target Context # Activities
22268551 10.1021/jm2013369 Protein smoothened 2
22268551 10.1021/jm2013369 C3H 10T1/2 2

Data from ChEMBL 36 via Core Engine