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Compound Detail

CHEMBL2032445

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CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(Cc2ccccc2)C(=O)c2cccc(C(=O)O)c2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2032445
Phase Preclinical
Structure Type MOL
InChI Key WRJFXINCIXIBPR-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

650.0
MW (Da)
9.55
ALogP
5
HBA
1
HBD
92.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H27Cl3N2O5
MW 649.96
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.14

Literature References

PubMed DOI Target Context # Activities
22583617 10.1016/j.bmcl.2012.04.099 Bile salt export pump 1
22583617 10.1016/j.bmcl.2012.04.099 Bile acid receptor 1

Data from ChEMBL 36 via Core Engine