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BMT-297376

CAT: 0013-GTR19189277Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189277Size:5 mg
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Description
BMT-297376 (Linrodostat) is a potent and optimized small molecule inhibitor of indoleamine 2,3-dioxygenase 1 (IDO1) . It is a valuable research tool for studying immuno-oncology mechanisms and has demonstrated activity in both cellular assays and in vivo tumor models.
CAS Number
2251031-81-7
Field of Research
Metabolism Research
Smiles
[H][C@]1 (CC[C@@H] (CC1) c1ccnc (OC) c1C (F) F) [C@@H] (CC) NC (=O) c1ccc (OC) nc1 |wU:4.7,18.22, wD:1.0, (2.67, -1.54, ;1.33, -.77, ;2.67, , ;2.67,1.54, ;1.33,2.31, ; ,1.54, ; ;1.33,3.85, ; ,4.62, ; ,6.16, ;1.33,6.93, ;2.67,6.16, ;4,6.93, ;4,8.47, ;2.67,4.62, ;4,3.85, ;5.33,4.62, ;4,2.31, ;1.33, -2.31, ;2.67, -3.08, ;4, -2.31, ; , -3.08, ; , -4.62, ; -1.33, -5.39, ;1.33, -5.39, ;2.67, -4.62, ;4, -5.39, ;4, -6.93, ;5.33, -7.7, ;6.67, -6.93, ;2.67, -7.7, ;1.33, -6.93, ) |
Molecular Formula
C23H29F2N3O3
Molecular Weight
433.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[(1R)-1-[4-[3-(difluoromethyl)-2-methoxypyridin-4-yl]cyclohexyl]propyl]-6-methoxypyridine-3-carboxamide
CAS Number2251031-81-7
PubChem CID142471211
IUPAC NameN-[(1R)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]propyl]-6-methoxypyridine-3-carboxamide
Molecular FormulaC23H29F2N3O3
Molecular Weight433.5
XLogP4.8
Topological Polar Surface Area73.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity560
SMILES
CC[C@H](C1CCC(CC1)C2=C(C(=NC=C2)OC)C(F)F)NC(=O)C3=CN=C(C=C3)OC
InChI
InChI=1S/C23H29F2N3O3/c1-4-18(28-22(29)16-9-10-19(30-2)27-13-16)15-7-5-14(6-8-15)17-11-12-26-23(31-3)20(17)21(24)25/h9-15,18,21H,4-8H2,1-3H3,(H,28,29)/t14?,15?,18-/m1/s1
InChIKey
VUXXMKIAYMJEHC-JTTJXQCZSA-N
Chemical Structure
2D Structure
2D structure of N-[(1R)-1-[4-[3-(difluoromethyl)-2-methoxypyridin-4-yl]cyclohexyl]propyl]-6-methoxypyridine-3-carboxamide
CAS: 2251031-81-7
CID: 142471211
Formula: C23H29F2N3O3
MW: 433.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.5
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass433.21769812
Monoisotopic Mass433.21769812
Topological Polar Surface Area73.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity560
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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