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Compound Detail

CHEMBL2031244

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COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031244
Phase Preclinical
Structure Type MOL
InChI Key QYTIOJKWDUQPGY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

555.6
MW (Da)
4.12
ALogP
9
HBA
3
HBD
125.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O8S
MW 555.61
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.96

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