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Also known as: Burixafor hbr, 1191450-19-7, 2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid;hydrobromide, Burixafor hydrobromide (tg-0054 hydrobromide), Burixafor (hydrobromide), Da-71819

Molecular Formula

C₂₇H₅₂BrN₈O₃P

Molecular Weight

647.6 g/mol

InChI Key

ZXUVXYNBMUFEMK-UHFFFAOYSA-N

Burixafor Hydrobromide is the hydrobromide salt form of burixafor, an orally bioavailable inhibitor of CXC chemokine receptor 4 (CXCR4) with hematopoietic stem cell (HSC)-mobilization and chemosensitizing activities. Upon administration, burixafor binds to the chemokine receptor CXCR4, thereby preventing the binding of stromal cell-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 peripheral circulation. Additionally, burixafor-mediated mobilization of disseminated tumor cells (DTCs) from the bone marrow into the blood may make these metastatic tumor cells more susceptible to the actions of chemotherapeutic agents. CXCR4, a chemokine receptor belonging to the G protein-coupled receptor (GPCR) gene family, plays an important role in chemotaxis and angiogenesis and is upregulated in several tumor cell types. CXCL12/CXCR4 interaction induces retention of hematopoietic cells in the bone marrow.

1 2D Structure

Burixafor hydrobromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid;hydrobromide

2.1.2 InChI

InChI=1S/C27H51N8O3P.BrH/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24;/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33);1H

2.1.3 InChI Key

ZXUVXYNBMUFEMK-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Burixafor Hbr

2. 1191450-19-7

3. 2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic Acid;hydrobromide

4. Burixafor Hydrobromide (tg-0054 Hydrobromide)

5. Burixafor (hydrobromide)

6. Da-71819

7. G16612

2.2.2 Other Synonyms

1. Burixafor

2.3 Create Date

2020-09-04

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₅₂BrN₈O₃P
Molecular Weight	647.6 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	14
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	152
Heavy Atom Count	40
Formal Charge	0
Complexity	724
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2