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Compound Detail

CHEMBL2031279

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COc1cc(C(=O)NC(=O)Nc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031279
Phase Preclinical
Structure Type MOL
InChI Key RPIMWWMWBOGSIH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

539.6
MW (Da)
5.90
ALogP
6
HBA
3
HBD
115.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29N3O6
MW 539.59
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.91

Literature References

PubMed DOI Target Context # Activities
22268551 10.1021/jm2013369 Protein smoothened 3
22268551 10.1021/jm2013369 C3H 10T1/2 2

Data from ChEMBL 36 via Core Engine