TAK-441

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN

Structure
InChI Key ZADWXQMNNVICKB-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Smoothened homolog antagonist PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
- 4 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Basal Cell 1 D002280 ClinicalTrials

Related Entries

Scaffolds

Cross References

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