Balixafortide

Balixafortide is an orally bioavailable inhibitor of CXC chemokine receptor 4 (CXCR4) with receptor binding and hematopoietic stem cell-mobilization activities. Balixafortide binds to the chemokine receptor CXCR4, thereby preventing the binding of stromal-derived factor-1 (SDF-1 or CXCL12) to the CXCR4 receptor and subsequent receptor activation. This may induce the mobilization of hematopoietic stem and progenitor cells from the bone marrow into the blood.

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CAT#	R1869
CAS	1051366-32-5
Synonyms/Alias	POL6326; POL 6326; POL6326; Balixafortide; Ala-cys-ser-ala-pro-arg-tyr-cys-tyr-gln-lys-pro-pro-tyr-his cyclic (2->9)-disulfide
Chemical Name	Cyclo(L-alanyl-L-cysteinyl-L-seryl-L-alanyl-D-prolyl-(2S)-2,4-diaminobutanoyl-L-arginyl-L-tyrosyl-L-cysteinyl-L-tyrosyl-L-glutaminyl-L-lysyl-D-prolyl-L-prolyl-L-tyrosyl-L-histidyl), cyclic (2->9)-disulfide
M.F/Formula	C84H118N24O21S2
M.W/Mr.	1864.1
Sequence	One Letter Code: Cyclo(ACSAP-{Dab}-RYCYQKPPYH Three Letter Code: Cyclo(Ala-Cys-Ser-Ala-Pro-{Dab}-Arg-Tyr-Cys-Tyr-Gln-Lys-Pro-Pro-Tyr-His)(Disulfide bridge: Cys2-Cys9)
Purity	>98%

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Solubility	Soluble in DMSO, soluble in water.
Shipping Condition	Wet ice in continental US; may vary elsewhere
InChI	InChI=1S/C80H112N22O21S2/c1-42(82)65(108)98-59-39-124-125-40-60(99-70(113)55(34-45-16-22-49(105)23-17-45)93-66(109)51(10-5-29-87-80(84)85)91-74(117)61-11-6-30-100(61)76(119)43(2)89-71(114)58(38-103)97-73(59)116)72(115)94-54(33-44-14-20-48(104)21-15-44)68(111)90-52(26-27-64(83)107)67(110)92-53(9-3-4-28-81)77(120)102-32-8-13-63(102)78(121)101-31-7-12-62(101)75(118)95-56(35-46-18-24-50(106)25-19-46)69(112)96-57(79(122)123)36-47-37-86-41-88-47/h14-25,37,41-43,51-63,103-106H,3-13,26-36,38-40,81-82H2,1-2H3,(H2,83,107)(H,86,88)(H,89,114)(H,90,111)(H,91,117)(H,92,110)(H,93,109)(H,94,115)(H,95,118)(H,96,112)(H,97,116)(H,98,108)(H,99,113)(H,122,123)(H4,84,85,87)/t42-,43-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
InChI Key	OYWQJZAVFWOOBF-WBMPNIIXSA-N
Canonical SMILES	CC1C(=O)NC2CSSCC(C(=O)NC(C(=O)C(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC2=O)CO)C)CCN)CCCNC(=N)N)CC4=CC=C(C=C4)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C5CCCN5C(=O)C6CCCN6C(=O)C(NC(=O)C(NN1)CC7=CN=CN7)CC8=CC=C(C=C8)O)CCCCN)CCC(=O)N)CC9=CC=C(C=C9)O
Isomeric SMILES	C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)C)CCN)CCCNC(=N)N)CC4=CC=C(C=C4)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]5CCCN5C(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@@H](NN1)CC7=CN=CN7)CC8=CC=C(C=C8)O)CCCCN)CCC(=O)N)CC9=CC=C(C=C9)O