Erismodegib Diphosphate

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CAS Number

1218778-77-8

Synonyms

N- (6- ((2S,6R) -2,6-dimethylmorpholino) pyridin-3-yl) -2-methyl-4'- (trifluoromethoxy) -[1,1'-biphenyl]-3-carboxamide, phosphoric acid (1:2)

Molecular Formula

C26H26F3N3O3. 2 H3O4P

Molecular Weight

485.51 2*97.99

API Name

Erismodegib

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 Number	1218778-77-8
PubChem CID	45138699
IUPAC Name	N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;phosphoric acid
Molecular Formula	C26H32F3N3O11P2
Molecular Weight	681.5
Topological Polar Surface Area	219
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	5
Heavy Atom Count	45
Formal Charge	0
Complexity	741

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

CAS: 1218778-77-8

CID: 45138699

Formula: C26H32F3N3O11P2

MW: 681.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	681.5
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	5
Exact Mass	681.14641733
Monoisotopic Mass	681.14641733
Topological Polar Surface Area	219 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	741
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
AR-E10244-01	Erismodegib-d4
AR-E10245-01	Erismodegib Impurity 1
AR-E10247-01	N-Nitroso Erismodegib
AR-E10246-01	Erismodegib Impurity 1-d4
AR-T01446-01	Tenofovir Diphosphate
AR-A03055-01	Azacitidine Diphosphate
AR-B02047-01	Brivudine Diphosphate
AR-G01794-01	Geranylgeranyl diphosphate
AR-D07241-01	Isopentenyl Diphosphate
AR-D01963-01	Primaquine Diphosphate

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Catalog	Name
MBS5755083	Erismodegib diphosphate
sc-396280A	Erismodegib
TRC-E615202-25MG	Erismodegib-d4
B2266-10	LDE225 (NVP-LDE225,Erismodegib)
MBS577279	LDE225 (NVP-LDE225, Erismodegib)
HB0502	Histamine diphosphate
O032-50MG	Oritavancin Diphosphate
NU-975	Tenofovir-diphosphate
FC20382-01	Chloroquine diphosphate
317101	Oritavancin diphosphate

Erismodegib Diphosphate

Chemical Information

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