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L07-2

CAT: 0931-T212382-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T212382-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3093296-36-4
Target
TLR
Related Pathways
Immunology/Inflammation
Bioactivity
L07-2 (Compound 6) is an active scaffold that includes a TLR7/8 agonist. It is suitable for the synthesis of immune-stimulating antibody conjugates (ISACs) used in cancer research.
Smiles
C(C(OCCNC([C@@H](NC(CN(C(CN(C(CN(C(CN(C(CN(C(CN(C(CN(C(CN(C(CN1C(=O)C=CC1=O)=O)C)=O)C)=O)C)=O)C)=O)C)=O)C)=O)C)=O)C)=O)CC(C)(C)C)=O)(C)C)N2C=3C=4C(N=C(N)C3N=C2COCC)=CC=CC4
Molecular Formula
C56H83N15O14
Molecular Weight
1190.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4,4-dimethylpentanamide
CAS Number3093296-36-4
PubChem CID177805744
IUPAC Name(2S)-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4,4-dimethylpentanamide
Molecular FormulaC56H83N15O14
Molecular Weight1190.3
XLogP-1.9
Topological Polar Surface Area333
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count31
Heavy Atom Count85
Formal Charge0
Complexity2460
SMILES
CCOCC1=NC2=C(N1CC(C)(C)OCCNC(=O)[C@H](CC(C)(C)C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN3C(=O)C=CC3=O)C4=CC=CC=C4N=C2N
InChI
InChI=1S/C56H83N15O14/c1-15-84-34-39-61-51-52(36-18-16-17-19-37(36)60-53(51)57)71(39)35-56(5,6)85-23-22-58-54(83)38(24-55(2,3)4)59-40(72)25-62(7)43(75)26-63(8)44(76)27-64(9)45(77)28-65(10)46(78)29-66(11)47(79)30-67(12)48(80)31-68(13)49(81)32-69(14)50(82)33-70-41(73)20-21-42(70)74/h16-21,38H,15,22-35H2,1-14H3,(H2,57,60)(H,58,83)(H,59,72)/t38-/m0/s1
InChIKey
GIUSUFPWGTUHKZ-LHEWISCISA-N
Chemical Structure
2D Structure
2D structure of (2S)-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4,4-dimethylpentanamide
CAS: 3093296-36-4
CID: 177805744
Formula: C56H83N15O14
MW: 1190.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1190.3
XLogP3-1.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count31
Exact Mass1189.62439238
Monoisotopic Mass1189.62439238
Topological Polar Surface Area333 Ų
Heavy Atom Count85
Formal Charge0
Complexity2460
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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