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IL-17 modulator 4 sulfate

CAT: 0931-T40107Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T40107Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2446806-90-0
Target
Others, Interleukin
Related Pathways
Immunology/Inflammation, Others
Bioactivity
IL-17 modulator 4 sulfate is a prodrug of IL-17 modulator 1, which is an orally active and highly efficacious IL-17 modulator.
Smiles
OS(O)(=O)=O.OS(O)(=O)=O.CC(C)n1nccc1C(=O)N[C@@H](C(C1CC1)C1CC1)C(=O)Nc1ccc(cc1)-c1c(C)n[nH]c1C.CC(C)n1nccc1C(=O)N[C@@H](C(C1CC1)C1CC1)C(=O)Nc1ccc(cc1)-c1c(C)n[nH]c1C.CC(C)n1nccc1C(=O)N[C@@H](C(C1CC1)C1CC1)C(=O)Nc1ccc(cc1)-c1c(C)n[nH]c1C
Molecular Formula
C81H106N18O14S2
Molecular Weight
1619.97
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

IL-17 modulator 4 sulfate
CAS Number2446806-90-0
PubChem CID168013205
IUPAC Nametris(N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide);sulfuric acid
Molecular FormulaC81H106N18O14S2
Molecular Weight1620.0
Topological Polar Surface Area480
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count20
Rotatable Bond Count27
Heavy Atom Count115
Formal Charge0
Complexity830
SMILES
CC1=C(C(=NN1)C)C2=CC=C(C=C2)NC(=O)[C@H](C(C3CC3)C4CC4)NC(=O)C5=CC=NN5C(C)C.CC1=C(C(=NN1)C)C2=CC=C(C=C2)NC(=O)[C@H](C(C3CC3)C4CC4)NC(=O)C5=CC=NN5C(C)C.CC1=C(C(=NN1)C)C2=CC=C(C=C2)NC(=O)[C@H](C(C3CC3)C4CC4)NC(=O)C5=CC=NN5C(C)C.OS(=O)(=O)O.OS(=O)(=O)O
InChI
InChI=1S/3C27H34N6O2.2H2O4S/c3*1-15(2)33-22(13-14-28-33)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(3)31-32-17(23)4;2*1-5(2,3)4/h3*9-15,19-20,24-25H,5-8H2,1-4H3,(H,29,35)(H,30,34)(H,31,32);2*(H2,1,2,3,4)/t3*25-;;/m000../s1
InChIKey
YZGHRXJLSMVFKH-HAJPTEGCSA-N
Chemical Structure
2D Structure
2D structure of IL-17 modulator 4 sulfate
CAS: 2446806-90-0
CID: 168013205
Formula: C81H106N18O14S2
MW: 1620.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1620.0
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count20
Rotatable Bond Count27
Exact Mass1618.75773247
Monoisotopic Mass1618.75773247
Topological Polar Surface Area480 Ų
Heavy Atom Count115
Formal Charge0
Complexity830
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-141692AIL-17 modulator 4 (sulfate)
MBS5800409IL-17 modulator 4 sulfate
HY-141692-01IL-17 modulator 4
HY-134371IL-17 modulator 2
MBS5800408-01IL-17 modulator 1
GTR19235112-01IL-17 modulator 9
GTR19188656IL-17 modulator 3
GTR19235114-01IL-17 modulator 8
HY-145434IL-17 modulator 5
HY-144373IL-17 modulator 6

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