Epacadostat

CAT: 0127-BUP17721-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP17721-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1204669-58-8

Synonyms

INCB 024360, IDO Inhibitor 1

Purity

=95%

Smiles

NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O

Chemical Information

Incb24360

Epacadostat has been used in trials studying the treatment of HL, Melanoma, Glioblastoma, Mucosal Melanoma, and Ovarian Carcinoma, among others.

CAS Number	1204669-58-8
PubChem CID	135564890
IUPAC Name	N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
Molecular Formula	C11H13BrFN7O4S
Molecular Weight	438.24
XLogP	0.8
Topological Polar Surface Area	176
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Heavy Atom Count	25
Formal Charge	0
Complexity	563

SMILES

C1=CC(=C(C=C1N=C(C2=NON=C2NCCNS(=O)(=O)N)NO)Br)F

InChI

InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)

InChIKey

FBKMWOJEPMPVTQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1204669-58-8

CID: 135564890

Formula: C11H13BrFN7O4S

MW: 438.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	438.24
XLogP3	0.8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	436.99171
Monoisotopic Mass	436.99171
Topological Polar Surface Area	176 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	563
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes