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Compound Detail

CHEMBL4541851

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C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccoc5)cc4)CC3)cc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541851
Phase Preclinical
Structure Type MOL
InChI Key MNDVFPRSHHSFBE-NSJVFKKDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

608.5
MW (Da)
6.83
ALogP
7
HBA
1
HBD
76.4
PSA (Ų)
0.24
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 C32H31Cl2N3O5
MW 608.52
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.66

Literature References

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

Data from ChEMBL 36 via Core Engine