SONIDEGIB PHOSPHATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII W421AI34UW
EPA CompTox DTXSID90669468
Parent Compound: SONIDEGIB

Structure

InChI Key RWIVSVMMGFFZIJ-VWDRLOGHSA-N
Smiles Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O
InChI
InChI=1S/C26H26F3N3O3.2H3O4P/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29;2*1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33);2*(H3,1,2,3,4)/t16-,17+;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32F3N3O11P2
Molecular Weight 681.49
AlogP 5.82
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 63.69
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Smoothened homolog inhibitor INHIBITOR DailyMed

Target Conservation

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

Cross References

Resources Reference
ChEBI 90864
ChEMBL CHEMBL3137317
FDA SRS W421AI34UW
PubChem 45138699
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