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Compound Detail

CHEMBL1087529

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O=C(C[C@@H]1C/C=C/CCCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1087529
Phase Preclinical
Structure Type MOL
InChI Key UKJMKJLWGIJYMN-BLRJGXARSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

483.0
MW (Da)
4.88
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31ClN2O4
MW 483.01
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.31

Literature References

PubMed DOI Target Context # Activities
19819139 10.1016/j.bmcl.2009.09.089 Sonic hedgehog protein 2
19819139 10.1016/j.bmcl.2009.09.089 ADMET 1

Data from ChEMBL 36 via Core Engine