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IDO antagonist-1

CAT: 0804-HY-160025Size: 1 EachDry Ice: NoHazardous: No
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Description
IDO antagonist-1 (compound 163) is an antagonist of IDO . IDO antagonist-1 inhibits pancreatic adenocarcinoma cells growth in C57BL/6 mice[1].
CAS Number
2206797-88-6
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/ido-antagonist-1.html
Solubility
10 mM in DMSO
Smiles
O=C([C@H](NC(C1=CC=CC=C1OCC2=CN3N=N2)=O)CC(C)C)N(CCC4)[C@@]4([H])C(N([C@H](C(NCCCCCCCC3)=O)CC5=CC=CC=C5)C)=O
Molecular Formula
C39H53N7O5
Molecular Weight
699.88
References & Citations
[1]Timothy F. Briggs, et al. Macrocyclic compounds for the inhibition of indoleamine-2,3-dioxygenase activity and use thereof. WO2018053302A1. 2018-03-22.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

IDO antagonist-1
CAS Number2206797-88-6
PubChem CID134353573
IUPAC Name(12R,18R,21S)-21-benzyl-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4,6,8,33-pentaene-10,13,19,22-tetrone
Molecular FormulaC39H53N7O5
Molecular Weight699.9
XLogP5.3
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count51
Formal Charge0
Complexity1130
SMILES
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N([C@H](C(=O)NCCCCCCCCN3C=C(COC4=CC=CC=C4C(=O)N1)N=N3)CC5=CC=CC=C5)C
InChI
InChI=1S/C39H53N7O5/c1-28(2)24-32-38(49)46-23-15-19-33(46)39(50)44(3)34(25-29-16-9-8-10-17-29)37(48)40-21-13-6-4-5-7-14-22-45-26-30(42-43-45)27-51-35-20-12-11-18-31(35)36(47)41-32/h8-12,16-18,20,26,28,32-34H,4-7,13-15,19,21-25,27H2,1-3H3,(H,40,48)(H,41,47)/t32-,33-,34+/m1/s1
InChIKey
WRMHNOGLRBVOTN-SXLOSVNLSA-N
Chemical Structure
2D Structure
2D structure of IDO antagonist-1
CAS: 2206797-88-6
CID: 134353573
Formula: C39H53N7O5
MW: 699.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight699.9
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass699.41081782
Monoisotopic Mass699.41081782
Topological Polar Surface Area139 Ų
Heavy Atom Count51
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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