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Compound Detail

CHEMBL2031257

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COc1cc(C(=O)NC(=S)Nc2cccc(-n3ccc4ccccc43)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031257
Phase Preclinical
Structure Type MOL
InChI Key ZVRZMUZDUOXELB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
4.78
ALogP
6
HBA
2
HBD
73.8
PSA (Ų)
0.40
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 C25H23N3O4S
MW 461.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.47

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