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DB21, Galectin-1 Antagonist

CAT: 0931-T82605-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82605-01Size:5 mg
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CAS Number
1623027-80-4
Target
Galectin
Related Pathways
Immunology/Inflammation
Bioactivity
DB21, Galectin-1 Antagonist, is a peptidomimetic conjugated with dibenzofuran, serving as an allosteric inhibitor of galectin-1 (GAL1) interactions with glycans on cell surfaces. This compound enhances the inhibition of angiogenesis and tumor growth in melanoma, lung adenocarcinoma, and ovarian cancer models [1].
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C(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CO)N)=O)C(C)C)=O)CCC(N)=O)=O)CCC)=O)CCCCN)=O)CC(C)C)=O)C1=C2C(C=3C(O2)=C(CCC(N[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](C(O)=O)C)=O)CC(N)=O)=O)CC(C)C)=O)CCCCN)=O)[C@@H](C)C)=O)[C@H](CC)C)=O)[C@H](CC)C)=O)C=CC3)=CC=C1
Molecular Formula
C83H136N18O19
Molecular Weight
1690.08
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CAS Number1623027-80-4
PubChem CID171361198
IUPAC Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
Molecular FormulaC83H136N18O19
Molecular Weight1690.1
XLogP1.1
Topological Polar Surface Area613
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count22
Rotatable Bond Count57
Heavy Atom Count120
Formal Charge0
Complexity3370
SMILES
CCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCCC1=C2C(=CC=C1)C3=CC=CC(=C3O2)CCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C83H136N18O19/c1-15-24-55(91-76(111)58(32-33-62(87)103)94-79(114)65(45(8)9)99-71(106)54(86)42-102)73(108)92-56(29-18-20-36-84)74(109)95-59(39-43(4)5)72(107)89-38-35-51-26-23-28-53-52-27-22-25-50(69(52)120-70(51)53)31-34-64(105)98-67(47(12)16-2)81(116)101-68(48(13)17-3)82(117)100-66(46(10)11)80(115)93-57(30-19-21-37-85)75(110)96-60(40-44(6)7)78(113)97-61(41-63(88)104)77(112)90-49(14)83(118)119/h22-23,25-28,43-49,54-61,65-68,102H,15-21,24,29-42,84-86H2,1-14H3,(H2,87,103)(H2,88,104)(H,89,107)(H,90,112)(H,91,111)(H,92,108)(H,93,115)(H,94,114)(H,95,109)(H,96,110)(H,97,113)(H,98,105)(H,99,106)(H,100,117)(H,101,116)(H,118,119)/t47-,48-,49-,54-,55-,56-,57-,58-,59-,60-,61-,65-,66-,67-,68-/m0/s1
InChIKey
UHQNWDPLPFFABA-HUHHEAQQSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CAS: 1623027-80-4
CID: 171361198
Formula: C83H136N18O19
MW: 1690.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1690.1
XLogP31.1
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count22
Rotatable Bond Count57
Exact Mass1689.02291418
Monoisotopic Mass1689.02291418
Topological Polar Surface Area613 Ų
Heavy Atom Count120
Formal Charge0
Complexity3370
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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