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Compound Detail

CHEMBL2031082

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COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc4ccccc34)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031082
Phase Preclinical
Structure Type MOL
InChI Key HRLLRXWDIZQUQT-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

515.6
MW (Da)
5.24
ALogP
6
HBA
3
HBD
97.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25N3O5S
MW 515.59
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.19

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