TAK-441

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Synonyms
Status
Molecule Category Free-form
UNII CY3QT94KWP

Structure

InChI Key ZADWXQMNNVICKB-UHFFFAOYSA-N
Smiles CCc1cc2c(c(OCC(F)(F)F)c(C(=O)NC3CCN(C(=O)CO)CC3)n2C)c(=O)n1CC(=O)c1ccccc1
InChI
InChI=1S/C28H31F3N4O6/c1-3-19-13-20-23(27(40)35(19)14-21(37)17-7-5-4-6-8-17)25(41-16-28(29,30)31)24(33(20)2)26(39)32-18-9-11-34(12-10-18)22(38)15-36/h4-8,13,18,36H,3,9-12,14-16H2,1-2H3,(H,32,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31F3N4O6
Molecular Weight 576.57
AlogP 2.44
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 122.87
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Smoothened homolog antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
- 4.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 4.4-4.4 - - -

Target Conservation

Protein: Smoothened homolog
Description: Smoothened homolog
Organism : Homo sapiens
Q99835 ENSG00000128602

Cross References

Resources Reference
ChEMBL CHEMBL2205230
FDA SRS CY3QT94KWP
Guide to Pharmacology 8200
SureChEMBL SCHEMBL1061476
ZINC ZINC000043207688
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