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Compound Detail

CHEMBL4551142

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C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccc6ccccc6c5)cc4)CC3)cc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551142
Phase Preclinical
Structure Type MOL
InChI Key XAJSCYUOMNHTBK-BYYXFNHRSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

668.6
MW (Da)
8.39
ALogP
6
HBA
1
HBD
63.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H35Cl2N3O4
MW 668.62
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -0.72

Literature References

PubMed DOI Target Context # Activities
30896941 10.1021/acs.jmedchem.8b01283 Protein smoothened 1

Data from ChEMBL 36 via Core Engine