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SHAAGtide

CAT: 0931-TP2709-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2709-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
510732-22-6
Target
Others
Related Pathways
Others
Bioactivity
SHAAGtide is an FPRL1 activator with anti-inflammatory properties. It exerts its biological activity through FPR2 and has been utilized in mouse models to reduce the expression of inflammatory cytokines. SHAAGtide is applicable in research on conditions such as pulmonary inflammation and fibrosis.
Smiles
C([C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(=O)N1[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC2=CN=CN2)C(N[C@H](C(N[C@H](C(NCC(O)=O)=O)C)=O)C)=O)=O)CO)=O)CC(C)C)=O)[C@@H](C)O)=O)CCSC)=O)CCC(N)=O)=O)CCC1)=O)[C@H](CC)C)=O)CCCCN)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)NC([C@@H](NC([C@H](CCSC)N)=O)CC(C)C)=O)C=3C=4C(NC3)=CC=CC4
Molecular Formula
C90H149N29O22S2
Molecular Weight
2053.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
CAS Number510732-22-6
PubChem CID16207728
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
Molecular FormulaC90H149N29O22S2
Molecular Weight2053.5
XLogP-5.8
Topological Polar Surface Area878
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count29
Rotatable Bond Count69
Heavy Atom Count143
Formal Charge0
Complexity4240
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C90H149N29O22S2/c1-12-48(6)71(117-79(132)57(22-15-16-30-91)107-76(129)58(23-17-31-99-89(94)95)108-77(130)59(24-18-32-100-90(96)97)109-84(137)64(38-52-40-101-56-21-14-13-20-54(52)56)113-82(135)62(36-46(2)3)112-75(128)55(92)28-34-142-10)87(140)102-42-69(123)119-33-19-25-67(119)86(139)111-60(26-27-68(93)122)78(131)110-61(29-35-143-11)80(133)118-72(51(9)121)88(141)115-63(37-47(4)5)83(136)116-66(44-120)85(138)114-65(39-53-41-98-45-104-53)81(134)106-50(8)74(127)105-49(7)73(126)103-43-70(124)125/h13-14,20-21,40-41,45-51,55,57-67,71-72,101,120-121H,12,15-19,22-39,42-44,91-92H2,1-11H3,(H2,93,122)(H,98,104)(H,102,140)(H,103,126)(H,105,127)(H,106,134)(H,107,129)(H,108,130)(H,109,137)(H,110,131)(H,111,139)(H,112,128)(H,113,135)(H,114,138)(H,115,141)(H,116,136)(H,117,132)(H,118,133)(H,124,125)(H4,94,95,99)(H4,96,97,100)/t48-,49-,50-,51+,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,71-,72-/m0/s1
InChIKey
ULUOXCRNSRVJPE-MJRHPTFMSA-N
Chemical Structure
2D Structure
2D structure of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
CAS: 510732-22-6
CID: 16207728
Formula: C90H149N29O22S2
MW: 2053.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2053.5
XLogP3-5.8
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count29
Rotatable Bond Count69
Exact Mass2052.0873398
Monoisotopic Mass2052.0873398
Topological Polar Surface Area878 Ų
Heavy Atom Count143
Formal Charge0
Complexity4240
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-P10432SHAAGtide

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