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A20FMDV2

CAT: 0931-TP2698-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2698-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
932699-03-1
Target
Integrin
Related Pathways
Cytoskeletal Signaling
Bioactivity
A20FMDV2 is a highly selective αvβ6 integrin inhibitor with an IC 50 of 3 nM, demonstrating 1,000-fold greater selectivity for αvβ6 compared to other RGD-directed integrins like αvβ3, αvβ5, and α5β1. This compound can be derived from the foot-and-mouth disease virus and is suitable for radiolabeling, enabling PET imaging of αvβ6 integrin-positive tumors.
Smiles
C([C@@H](NC([C@@H](NC([C@H](CC(N)=O)N)=O)C)=O)C(C)C)(=O)N1[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(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(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]([C@@H](C)O)C(O)=O)=O)CCCNC(=N)N)=O)C)=O)[C@H](C)C)=O)CCCCN)=O)CCC(N)=O)=O)C)=O)CC(C)C)=O)C(C)C)=O)CCC(N)=O)=O)CC(C)C)=O)CC(O)=O)=O)=O)CCCNC(=N)N)=O)CC(C)C)=O)CC(N)=O)=O)CCC1
Molecular Formula
C93H163N31O28
Molecular Weight
2163.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A20Fmdv2
CAS Number932699-03-1
PubChem CID44576231
IUPAC Name(3S)-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
Molecular FormulaC93H163N31O28
Molecular Weight2163.5
XLogP-12.1
Topological Polar Surface Area987
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count32
Rotatable Bond Count74
Heavy Atom Count152
Formal Charge0
Complexity4770
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C93H163N31O28/c1-41(2)34-57(82(142)108-47(13)73(133)112-55(26-28-63(96)126)78(138)114-53(22-17-18-30-94)79(139)120-69(44(7)8)88(148)109-48(14)74(134)111-54(24-20-32-105-93(102)103)80(140)123-72(50(16)125)91(151)152)119-89(149)70(45(9)10)121-81(141)56(27-29-64(97)127)115-84(144)59(36-43(5)6)117-86(146)61(39-68(131)132)110-67(130)40-106-77(137)52(23-19-31-104-92(100)101)113-83(143)58(35-42(3)4)116-85(145)60(38-66(99)129)118-87(147)62-25-21-33-124(62)90(150)71(46(11)12)122-75(135)49(15)107-76(136)51(95)37-65(98)128/h41-62,69-72,125H,17-40,94-95H2,1-16H3,(H2,96,126)(H2,97,127)(H2,98,128)(H2,99,129)(H,106,137)(H,107,136)(H,108,142)(H,109,148)(H,110,130)(H,111,134)(H,112,133)(H,113,143)(H,114,138)(H,115,144)(H,116,145)(H,117,146)(H,118,147)(H,119,149)(H,120,139)(H,121,141)(H,122,135)(H,123,140)(H,131,132)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-,72-/m0/s1
InChIKey
BIPRZBFRCFOBDQ-KAGUSELOSA-N
Chemical Structure
2D Structure
2D structure of A20Fmdv2
CAS: 932699-03-1
CID: 44576231
Formula: C93H163N31O28
MW: 2163.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2163.5
XLogP3-12.1
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count32
Rotatable Bond Count74
Exact Mass2162.2283837
Monoisotopic Mass2162.2283837
Topological Polar Surface Area987 Ų
Heavy Atom Count152
Formal Charge0
Complexity4770
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR18894211A20FMDV2
GTR19035807-01A20FMDV2 TFA
CRB1001305-014-Fluorobenzoyl-A20FMDV2
CRB1001305-014-Fluorobenzoyl-A20FMDV2 - (Immunology - Antigens/Epitotes/Pools/Librairies)

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