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ATI-2341

CAT: 0804-HY-P0172-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P0172-01Size:1 mg
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Description
ATI-2341 is a potent and functionally selective allosteric agonist of C-X-C chemokine receptor type 4 (CXCR4), which functions as a biased ligand, favoring Gαi activation over Gα13. ATI-2341 activates the inhibitory heterotrimeric G protein (Gi) to promote inhibition of cAMP production and induce calcium mobilization. ATI-2341 is a potent and efficacious mobilizer of bone marrow polymorphonuclear neutrophils (PMNs) and hematopoietic stem and progenitor cells (HSPCs) [1][2].
CAS Number
1337878-62-2
UNSPSC
12352209
Target
CXCR
Type
Peptides
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Inflammation/Immunology; Endocrinology; Cancer
Assay Protocol
https://www.medchemexpress.com/ati-2341.html
Purity
99.64
Solubility
DMSO : 20 mg/mL (ultrasonic)
Smiles
OC(C=C1)=CC=C1C[C@@H](C(N[C@@H](CCCNC(N)=N)C(N[C@H](C(O)=O)CC(C)C)=O)=O)NC([C@H](CCCCN)NC([C@H](CC(O)=O)NC([C@H]([C@H](O)C)NC([C@H](CCSC)NC([C@H](CO)NC([C@H](CCCNC(N)=N)NC([C@H](CC(C)C)NC([C@H](CCCCN)NC([C@H](CCCCN)NC([C@H](CCC(N)=O)NC([C@@H](NC(CNC([C@H](CCSC)NC(CCCCCCCCCCCCCCC)=O)=O)=O)CC2=CC=C(C=C2)O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O
Molecular Formula
C104H178N26O25S2
Molecular Weight
2256.82
References & Citations
[1]Quoyer J, et al. Pepducin targeting the C-X-C chemokine receptor type 4 acts as a biased agonist favoring activation of the inhibitory G protein. Proc Natl Acad Sci U S A. 2013 Dec 24;110 (52) :E5088-97.|[2]Tchernychev B, et al. Discovery of a CXCR4 agonist pepducin that mobilizes bone marrow hematopoietic cells. Proc Natl Acad Sci U S A. 2010 Dec 21;107 (51) :22255-9.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture)
Scientific Category
Peptides
Clinical Information
No Development Reported
Isoform
CXCR4

Chemical Information

Ati-2341

a pepducin

CAS Number1337878-62-2
PubChem CID121513892
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoic acid
Molecular FormulaC104H178N26O25S2
Molecular Weight2256.8
XLogP-1.6
Topological Polar Surface Area917
Hydrogen Bond Donor Count32
Hydrogen Bond Acceptor Count32
Rotatable Bond Count89
Heavy Atom Count157
Formal Charge0
Complexity4370
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C104H178N26O25S2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-35-84(136)116-75(46-53-156-7)88(140)115-60-85(137)117-78(57-65-36-40-67(133)41-37-65)97(149)123-74(44-45-83(108)135)94(146)119-69(30-22-25-48-105)89(141)118-70(31-23-26-49-106)90(142)125-77(55-62(2)3)96(148)121-73(34-29-52-114-104(111)112)93(145)129-82(61-131)100(152)124-76(47-54-157-8)95(147)130-87(64(6)132)101(153)127-80(59-86(138)139)99(151)120-71(32-24-27-50-107)91(143)126-79(58-66-38-42-68(134)43-39-66)98(150)122-72(33-28-51-113-103(109)110)92(144)128-81(102(154)155)56-63(4)5/h36-43,62-64,69-82,87,131-134H,9-35,44-61,105-107H2,1-8H3,(H2,108,135)(H,115,140)(H,116,136)(H,117,137)(H,118,141)(H,119,146)(H,120,151)(H,121,148)(H,122,150)(H,123,149)(H,124,152)(H,125,142)(H,126,143)(H,127,153)(H,128,144)(H,129,145)(H,130,147)(H,138,139)(H,154,155)(H4,109,110,113)(H4,111,112,114)/t64-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,87+/m1/s1
InChIKey
YMLOFEANRZSEGQ-QNHYGVTPSA-N
Chemical Structure
2D Structure
2D structure of Ati-2341
CAS: 1337878-62-2
CID: 121513892
Formula: C104H178N26O25S2
MW: 2256.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2256.8
XLogP3-1.6
Hydrogen Bond Donor Count32
Hydrogen Bond Acceptor Count32
Rotatable Bond Count89
Exact Mass2256.2931425
Monoisotopic Mass2255.2897876
Topological Polar Surface Area917 Ų
Heavy Atom Count157
Formal Charge0
Complexity4370
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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