ATI-2341 TFA - 10mM in DMSO , CAS No.1337878-62-2

CAS: 1337878-62-2 Cat. No.: A421277 Molecular Weight: 2256.82 PubChem CID: 121513892

GRADE & PURITY 10mM in DMSO

Synonyms

(2S,3Z,5S,6Z,8S,9Z,11S,12Z,14S)-11-(4-aminobutyl)-14-((Z)-((2S,3Z,5S,6Z,8S,9Z,11S,12Z,14S,15Z,17S,18Z,20S,21Z,23S,24Z,26S,27Z,30Z,32S,33Z)-17,20-bis(4-aminobutyl)-11-(3-guanidinopropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecahydroxy-23-(3-hydroxy-3-iminop

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Biochemical Mechanism

ATI-2341 is a potent and selective allosteric agonist of chemokine CXC-type receptor 4 (CXCR4) that functions as a biased ligand, favoring Gαi activation over Gα13. ATI-2341 does not promote β-arrestin recruitment. ATI-2341 promotes the mobilization of PMNs and HSPCs in the peripheral circulation of both mice and monkeys.

Specifications

Synonyms

(2S, 3Z, 5S, 6Z, 8S, 9Z, 11S, 12Z, 14S)-11-(4-aminobutyl)-14-((Z)-((2S, 3Z, 5S, 6Z, 8S, 9Z, 11S, 12Z, 14S, 15Z, 17S, 18Z, 20S, 21Z, 23S, 24Z, 26S, 27Z, 30Z, 32S, 33Z)-17, 20-bis(4-aminobutyl)-11-(3-guanidinopropyl)-1, 4, 7, 10, 13, 16, 19, 22, 25, 28, 31, 34-dodecahydroxy-23-(3-hydroxy-3-iminop

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

CXCR4 allosteric agonist (EC50= 194 nM). Induces chemotaxis in CXCR4-expressing cellsin vitro. Mobilizes polymorphonuclear neutrophils (PMNs) and hematopoietic stem and progenitor cells (HSPCs) from bone marrow nichein vivo. Exhibits biased signaling towa

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)O
• 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
• InChIKey: YMLOFEANRZSEGQ-QNHYGVTPSA-N
• 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
• PubChem CID: 121513892
• Molecular Weight: 2256.82

Chemical and Physical Properties

• Molecular Weight: 2256.800 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 32
• Hydrogen Bond Acceptor Count: 32
• Rotatable Bond Count: 89
• Exact Mass: 2256.29 Da
• Monoisotopic Mass: 2255.29 Da
• Topological Polar Surface Area: 917.000 Ų
• Heavy Atom Count: 157
• Formal Charge: 0
• Complexity: 4370.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 16
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1