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Allotrap 07

CAT: 0804-HY-106156Size: 1 EachDry Ice: NoHazardous: No
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Description
Allotrap 07 is a synthetic peptide composed of residues 75-84 of HLA-B7, a class I MHC molecule. Allotrap 07 combined with Cyclosporin A induces donor-specific tolerance in rat cardiac allografts, significantly prolonging graft survival[1].
CAS Number
151232-75-6
UNSPSC
12352005
Target
MHC
Related Pathways
Immunology/Inflammation
Field of Research
Inflammation/Immunology; Cardiovascular Disease
Smiles
OC(C=C1)=CC=C1C[C@@H](C(O)=O)NC(CNC([C@H](CCCNC(N)=N)NC([C@H](CC(C)C)NC([C@H](CC(N)=O)NC([C@H](CCCNC(N)=N)NC([C@H](CC(C)C)NC([C@H](CO)NC([C@H](CCC(O)=O)NC([C@@H](N)CCCNC(N)=N)=O)=O)=O)=O)=O)=O)=O)=O)=O
Molecular Formula
C53H90N20O16
Molecular Weight
1263.41
References & Citations
[1]Masroor S, et al. Induction of tolerance in rodent cardiac allotransplantation using an MHC class I-derived peptide and cyclosporin A. Ann Thorac Surg. 1998 Jan;65 (1) :144-8.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Allotrap

RN refers to Allotrap 07; small synthetic peptides derived from the alpha1 helix of the heavy chain of HLA class I proteins; inhibits human T cell responses in vitro; prolongs allograft survival in rats and mice

CAS Number151232-75-6
PubChem CID132929
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC53H90N20O16
Molecular Weight1263.4
XLogP-8.5
Topological Polar Surface Area639
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count20
Rotatable Bond Count43
Heavy Atom Count89
Formal Charge0
Complexity2460
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C53H90N20O16/c1-26(2)20-34(46(84)68-31(9-6-18-63-52(58)59)43(81)65-24-40(77)66-37(50(88)89)22-28-11-13-29(75)14-12-28)70-48(86)36(23-39(55)76)72-44(82)32(10-7-19-64-53(60)61)69-47(85)35(21-27(3)4)71-49(87)38(25-74)73-45(83)33(15-16-41(78)79)67-42(80)30(54)8-5-17-62-51(56)57/h11-14,26-27,30-38,74-75H,5-10,15-25,54H2,1-4H3,(H2,55,76)(H,65,81)(H,66,77)(H,67,80)(H,68,84)(H,69,85)(H,70,86)(H,71,87)(H,72,82)(H,73,83)(H,78,79)(H,88,89)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)/t30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
KXASYRUYKYOKGG-IWLMWFOOSA-N
Chemical Structure
2D Structure
2D structure of Allotrap
CAS: 151232-75-6
CID: 132929
Formula: C53H90N20O16
MW: 1263.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1263.4
XLogP3-8.5
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count20
Rotatable Bond Count43
Exact Mass1262.68436686
Monoisotopic Mass1262.68436686
Topological Polar Surface Area639 Ų
Heavy Atom Count89
Formal Charge0
Complexity2460
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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