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IL-17 modulator 9

CAT: 0013-GTR19235112-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235112-01Size:50 mg
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Description
IL-17 Modulator 9 (compound 453) is an orally bioavailable small molecule for inflammation research. It functions by modulating IL-17 activity, leading to reduced levels of IL-6, IFN-γ, and edema in experimental models, applicable for both in vitro and in vivo studies.
CAS Number
1449211-26-0
Field of Research
Immunology & Inflammation
Smiles
O=C1CC2 (CCCC2) CC (=O) NCCOCCOCCNC (=O) [C@@H] (CC3=CC=C (NC ([C@H] (CC4=C (Cl) C=CC=C4) NC (CC5=CC (O) =CC=C5) =O) =O) C=C3) N1
Molecular Formula
C41H50ClN5O8
Molecular Weight
776.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

IL-17 modulator 9
CAS Number1449211-26-0
PubChem CID71660504
IUPAC Name(2S)-3-(2-chlorophenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-N-[4-[[(19R)-7,18,21-trioxo-11,14-dioxa-8,17,20-triazaspiro[4.17]docosan-19-yl]methyl]phenyl]propanamide
Molecular FormulaC41H50ClN5O8
Molecular Weight776.3
XLogP4
Topological Polar Surface Area184
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count55
Formal Charge0
Complexity1260
SMILES
C1CCC2(C1)CC(=O)NCCOCCOCCNC(=O)[C@H](NC(=O)C2)CC3=CC=C(C=C3)NC(=O)[C@H](CC4=CC=CC=C4Cl)NC(=O)CC5=CC(=CC=C5)O
InChI
InChI=1S/C41H50ClN5O8/c42-33-9-2-1-7-30(33)25-35(46-36(49)24-29-6-5-8-32(48)22-29)40(53)45-31-12-10-28(11-13-31)23-34-39(52)44-17-19-55-21-20-54-18-16-43-37(50)26-41(14-3-4-15-41)27-38(51)47-34/h1-2,5-13,22,34-35,48H,3-4,14-21,23-27H2,(H,43,50)(H,44,52)(H,45,53)(H,46,49)(H,47,51)/t34-,35+/m1/s1
InChIKey
QKPWJYZAVFZQCZ-GPOMZPHUSA-N
Chemical Structure
2D Structure
2D structure of IL-17 modulator 9
CAS: 1449211-26-0
CID: 71660504
Formula: C41H50ClN5O8
MW: 776.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight776.3
XLogP34
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass775.3347913
Monoisotopic Mass775.3347913
Topological Polar Surface Area184 Ų
Heavy Atom Count55
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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