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Defoslimod

CAT: 0013-GTR19238077-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238077-02Size:50 mg
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Description
Defoslimod (OM 174) is a synthetic TLR4 agonist that functions as an immunomodulator by activating macrophages and dendritic cells to induce cytokine production. Its research applications include studying innate immunity and immunotherapy, with demonstrated antitumor activity in rodent in vivo models.
CAS Number
171092-39-0
Smiles
O (C[C@H]1O[C@H] (OP (=O) (O) O) [C@H] (NC (C[C@@H] (CCCCCCCCCCC) O) =O) [C@@H] (O) [C@@H]1O) [C@H]2[C@H] (NC (C[C@H] (OC (CCCCCCCCCCC) =O) CCCCCCCCCCC) =O) [C@@H] (O) [C@H] (OP (=O) (O) O) [C@@H] (CO) O2
Molecular Formula
C52H100N2O20P2
Molecular Weight
1135.3
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

OM 174

Defoslimod is a small molecule drug. The usage of the INN stem '-imod' in the name indicates that Defoslimod is a immunomodulator, both stimulant/suppressive and stimulant. Defoslimod is under investigation in clinical trial NCT01800812 (Effects of OM-174 in Adult Patients With Solid Tumors). Defoslimod has a monoisotopic molecular weight of 1148.65 Da.

CAS Number171092-39-0
PubChem CID9833422
IUPAC Name[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
Molecular FormulaC52H100N2O20P2
Molecular Weight1135.3
XLogP8.6
Topological Polar Surface Area347
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count20
Rotatable Bond Count46
Heavy Atom Count76
Formal Charge0
Complexity1640
SMILES
CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)O)O
InChI
InChI=1S/C52H100N2O20P2/c1-4-7-10-13-16-19-22-25-28-31-38(56)34-42(57)53-45-48(61)47(60)41(72-52(45)74-76(66,67)68)37-69-51-46(49(62)50(40(36-55)71-51)73-75(63,64)65)54-43(58)35-39(32-29-26-23-20-17-14-11-8-5-2)70-44(59)33-30-27-24-21-18-15-12-9-6-3/h38-41,45-52,55-56,60-62H,4-37H2,1-3H3,(H,53,57)(H,54,58)(H2,63,64,65)(H2,66,67,68)/t38-,39-,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-/m1/s1
InChIKey
GOWLTLODGKPXMN-MWJFIXGVSA-N
Chemical Structure
2D Structure
2D structure of OM 174
CAS: 171092-39-0
CID: 9833422
Formula: C52H100N2O20P2
MW: 1135.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1135.3
XLogP38.6
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count20
Rotatable Bond Count46
Exact Mass1134.63446758
Monoisotopic Mass1134.63446758
Topological Polar Surface Area347 Ų
Heavy Atom Count76
Formal Charge0
Complexity1640
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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