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IDO1-IN-21

CAT: 0804-HY-149227Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149227Size:1 Each
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Description
IDO1-IN-21 (compound 10m) is an IDO1 inhibitor (IC50 = 0.64 μM) . IDO1-IN-21 effectively inhibits tumor growth in mice[1].
CAS Number
2892432-98-1
UNSPSC
12352005
Target
Indoleamine 2,3-Dioxygenase (IDO)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ido1-in-21.html
Solubility
10 mM in DMSO
Smiles
O/N=C1C2=CC=C(OC)C=C2OC(C(N3CCN(CC3)S(=O)(C4=CC(F)=C(C=C4)F)=O)=O)=C\1
Molecular Formula
C21H19F2N3O6S
Molecular Weight
479.45
References & Citations
[1]Wang K, et al. Discovery of novel sulfonamide chromone-oxime derivatives as potent indoleamine 2,3-dioxygenase 1 inhibitors. Eur J Med Chem. 2023 Jun 5;254:115349.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
IDO1

Chemical Information

Ido1-IN-21
CAS Number2892432-98-1
PubChem CID167432165
IUPAC Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[(4Z)-4-hydroxyimino-7-methoxychromen-2-yl]methanone
Molecular FormulaC21H19F2N3O6S
Molecular Weight479.5
XLogP2.3
Topological Polar Surface Area117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity900
SMILES
COC1=CC2=C(C=C1)/C(=N\O)/C=C(O2)C(=O)N3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)F)F
InChI
InChI=1S/C21H19F2N3O6S/c1-31-13-2-4-15-18(24-28)12-20(32-19(15)10-13)21(27)25-6-8-26(9-7-25)33(29,30)14-3-5-16(22)17(23)11-14/h2-5,10-12,28H,6-9H2,1H3/b24-18-
InChIKey
KLDZWUKEYNHSOV-MOHJPFBDSA-N
Chemical Structure
2D Structure
2D structure of Ido1-IN-21
CAS: 2892432-98-1
CID: 167432165
Formula: C21H19F2N3O6S
MW: 479.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.5
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass479.09626283
Monoisotopic Mass479.09626283
Topological Polar Surface Area117 Ų
Heavy Atom Count33
Formal Charge0
Complexity900
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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