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LDE225 Diphosphate

CAT: 0607-A3543-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-A3543-50Size:50 mg
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Description
Smo antagonist
CAS Number
1218778-77-8
Product Name Alternative
N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;phosphoric acid
Sequence
LDE 225 Diphosphate;NVP-LDE 225 Diphosphate;Erismodegib Diphosphate;LDE-225 Diphosphate
Field of Research
Stem Cell Smoothened
Purity
0.9983
Form
A solid
Solubility
≥27.85 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
Smiles
CC1CN(CC(O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F.OP(=O)(O)O.OP(=O)(O)O
Molecular Formula
C26H32F3N3O11P2
Molecular Weight
681.49
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Sonidegib Phosphate

Sonidegib phosphate is a phosphate salt obtained by reaction sonidegib with two equivalent of phosphoric acid. Used for treatment of locally advanced basal cell carcinoma. It has a role as a Hedgehog signaling pathway inhibitor, an antineoplastic agent and a SMO receptor antagonist. It contains a sonidegib.

CAS Number1218778-77-8
PubChem CID45138699
IUPAC NameN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;phosphoric acid
Molecular FormulaC26H32F3N3O11P2
Molecular Weight681.5
Topological Polar Surface Area219
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count5
Heavy Atom Count45
Formal Charge0
Complexity741
SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F.OP(=O)(O)O.OP(=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+;;
InChIKey
RWIVSVMMGFFZIJ-VWDRLOGHSA-N
Chemical Structure
2D Structure
2D structure of Sonidegib Phosphate
CAS: 1218778-77-8
CID: 45138699
Formula: C26H32F3N3O11P2
MW: 681.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count5
Exact Mass681.14641733
Monoisotopic Mass681.14641733
Topological Polar Surface Area219 Ų
Heavy Atom Count45
Formal Charge0
Complexity741
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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