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Epacadostat

CAT: 0926-CHB91630-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-CHB91630-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
802916-30-9
MDL Number
MFCD22123239
Smiles
C1=CC (=C (C=C1N=C (C2=NON=C2NCCNS (=O) (=O) N) NO) Br) F
Molecular Formula
C11H13BrFN7O4S
Molecular Weight
438.24 g/mol
Controlled
No

Chemical Information

CaSR antagonist 18c
CAS Number802916-30-9
PubChem CID11410354
IUPAC Name6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
Molecular FormulaC32H35N3O6
Molecular Weight557.6
XLogP5
Topological Polar Surface Area111
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Heavy Atom Count41
Formal Charge0
Complexity733
SMILES
COC1=CC(=CC(=C1OC)OC)C2=C(C=CC(=N2)N[C@@H](CC3=CC=CC=C3)CO)C(=O)NCCOC4=CC=CC=C4
InChI
InChI=1S/C32H35N3O6/c1-38-27-19-23(20-28(39-2)31(27)40-3)30-26(32(37)33-16-17-41-25-12-8-5-9-13-25)14-15-29(35-30)34-24(21-36)18-22-10-6-4-7-11-22/h4-15,19-20,24,36H,16-18,21H2,1-3H3,(H,33,37)(H,34,35)/t24-/m0/s1
InChIKey
FCBOUJYKAGWYQM-DEOSSOPVSA-N
Chemical Structure
2D Structure
2D structure of CaSR antagonist 18c
CAS: 802916-30-9
CID: 11410354
Formula: C32H35N3O6
MW: 557.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight557.6
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass557.25258584
Monoisotopic Mass557.25258584
Topological Polar Surface Area111 Ų
Heavy Atom Count41
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-15689-01Epacadostat
206461Epacadostat (INCB024360)
HY-15689R-01Epacadostat (Standard)

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