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Compound Detail

CHEMBL1685026

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COc1cccc(C(O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCCC(C(=O)O)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1685026
Phase Preclinical
Structure Type MOL
InChI Key UBNBSEPZVIIISU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

545.1
MW (Da)
4.91
ALogP
5
HBA
2
HBD
107.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37ClN2O6
MW 545.08
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -1.14

Literature References

PubMed DOI Target Context # Activities
21353782 10.1016/j.bmc.2011.01.065 Squalene synthase 1
21353782 10.1016/j.bmc.2011.01.065 No relevant target 1

Data from ChEMBL 36 via Core Engine