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IDO antagonist-1

CAT: 0931-T86703-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T86703-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2206797-88-6
Target
Indoleamine 2,3-Dioxygenase (IDO), IDO
Related Pathways
Metabolism
Bioactivity
IDO antagonist-1 (compound 163), an IDO antagonist, effectively inhibits the growth of pancreatic adenocarcinoma cells in C57BL/6 mice [1].
Smiles
O=C1N2[C@@](C(=O)N(C)[C@@H](CC3=CC=CC=C3)C(=O)NCCCCCCCCN4C=C(COC=5C(C(=O)N[C@@H]1CC(C)C)=CC=CC5)N=N4)(CCC2)[H]
Molecular Formula
C39H53N7O5
Molecular Weight
699.88
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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