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Plerixafor

CAT: 0572-TRC-P580500-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P580500-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
110078-46-1
Synonyms
1,4,8,11-Tetraazacyclotetradecane, 1,1'-[1,4-phenylenebis(methylene)]bis-; 1,1'-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane]; 1,1'-Xylyl bis-1.4,8,11 tetraaza cyclotetradecane; AMD 3100; JKL 169; JM 3100; Mozobil; Plerixafor; SDZ SID 791; SID791
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
C(N1CCCNCCNCCCNCC1)c2ccc(CN3CCCNCCNCCCNCC3)cc2
Molecular Formula
C28 H54 N8
Molecular Weight
502.78
InChI
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
Additionnal Information
IUPAC name: 1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Plerixafor

Plerixafor is an azamacrocycle consisting of two cyclam rings connected by a 1,4-phenylenebis(methylene) linker. It is a CXCR4 chemokine receptor antagonist and a hematopoietic stem cell mobilizer. It is used in combination with grulocyte-colony stimulating factor (G-CSF) to mobilize hematopoietic stem cells to the perpheral blood for collection and subsequent autologous transplantation in patients with non-Hodgkin's lymphoma and multiple myeloma. It has a role as a C-X-C chemokine receptor type 4 antagonist, an antineoplastic agent, an immunological adjuvant and an anti-HIV agent. It is a member of benzenes, a crown amine, an azacycloalkane, a secondary amino compound, a tertiary amino compound and an azamacrocycle. It is functionally related to a 1,4,8,11-tetraazacyclotetradecane.

CAS Number110078-46-1
PubChem CID65015
IUPAC Name1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
Molecular FormulaC28H54N8
Molecular Weight502.8
XLogP0
Topological Polar Surface Area78.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity456
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3
InChI
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
InChIKey
YIQPUIGJQJDJOS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Plerixafor
CAS: 110078-46-1
CID: 65015
Formula: C28H54N8
MW: 502.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.8
XLogP30
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass502.44714376
Monoisotopic Mass502.44714376
Topological Polar Surface Area78.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity456
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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