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(Rac) -IDO1-IN-5

CAT: 0013-GTR19204981-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204981-01Size:2 mg
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Description
(Rac) -IDO1-IN-5 is the racemic form of a potent and selective IDO1 inhibitor that uniquely targets the apo-enzyme lacking heme. This brain-penetrant compound is a valuable research tool for investigating IDO1 biology in both cellular assays and in vivo models of neuroinflammation and cancer immunotherapy.
CAS Number
2166616-74-4
Field of Research
Metabolism Research
Smiles
CC (NC (=O) c1ccc (F) cc1) c1ccc2N (CCc2c1) C (=O) C1CCOCC1
Molecular Formula
C23H25FN2O3
Molecular Weight
396.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(Rac)-IDO1-IN-5
CAS Number2166616-74-4
PubChem CID132209615
IUPAC Name4-fluoro-N-[1-[1-(oxane-4-carbonyl)-2,3-dihydroindol-5-yl]ethyl]benzamide
Molecular FormulaC23H25FN2O3
Molecular Weight396.5
XLogP2.9
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity587
SMILES
CC(C1=CC2=C(C=C1)N(CC2)C(=O)C3CCOCC3)NC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H25FN2O3/c1-15(25-22(27)16-2-5-20(24)6-3-16)18-4-7-21-19(14-18)8-11-26(21)23(28)17-9-12-29-13-10-17/h2-7,14-15,17H,8-13H2,1H3,(H,25,27)
InChIKey
NUBWFWVVKLRSHS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (Rac)-IDO1-IN-5
CAS: 2166616-74-4
CID: 132209615
Formula: C23H25FN2O3
MW: 396.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.5
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass396.18492083
Monoisotopic Mass396.18492083
Topological Polar Surface Area58.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity587
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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