Plerixafor (CED0004360)

Record Information

Version

1.0

Creation Date

2016-05-25 18:30:11 UTC

Update Date

2026-08-22 08:42:56 UTC

Accession Number

CHEM022368

Identification

Common Name

Plerixafor

Class

Small Molecule

Description

Plerixafor belongs to the phenylmethylamines, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 502.78 g/mol, Plerixafor is a heavy molecule with the chemical formula C28H54N8. It functions as an antagonist and inhibitor of the protein target C-X-C chemokine receptor type 4 (CXCR4). The compound is utilized as a treatment for leukemia (PMC7604327) and multiple myeloma (PMC5796097, PMC7598520). Plerixafor is found in or released from five recorded sources: immunostimulants within healthcare, pharmaceuticals, and veterinary products; non electric simulated smoking devices within household cleaning and consumer products; and electrical and electronic equipment, specifically video games, television systems, and line transmission systems. The recorded route of exposure for this compound is subcutaneous.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Mozobil	Kegg
AMD3100	HMDB
1,1'-(1,4-Phenylenebis-(methylene))-bis-1,4,8,11-tetraazacyclotetradecane octahydrochloride dihydrate	HMDB
RPA bicyclam	HMDB
Bicyclam	HMDB
Plerixafor hydrochloride	HMDB
1,1'-(1,4-Phenylenebis(methylene))bis(1,4,8,11-tetraazacyclotetradecane)octahydrochloride dihydrate	HMDB
Mezobil	HMDB
Plerixafor octahydrochloride	MeSH

Chemical Formula

C₂₈H₅₄N₈

Average Molecular Mass

502.782 g/mol

Monoisotopic Mass

502.447 g/mol

CAS Registry Number

110078-46-1

IUPAC Name

1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane

Traditional Name

plerixafor

SMILES

C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1

InChI Identifier

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

InChI Key

YIQPUIGJQJDJOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Phenylmethylamine
Benzylamine
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.047 g/L	ALOGPS
logP	0.62	ALOGPS
logP	-0.43	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	10.54	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	78.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	155.01 m³·mol⁻¹	ChemAxon
Polarizability	60.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0udi-1697050000-f5d2d801403d4ca1fac2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-3305690000-8b1839aab22b9234977b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-2119230000-d6684086ac6f6cdefe47	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-6219400000-0f492ce3c99d5723568a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0100190000-61c3b70d31c0660f4c34	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-0200920000-075cb7149428dfc32da8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-3309400000-dd6ca13528fa27e0cca7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000090000-f96651fdcc3529f45e1c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000090000-f96651fdcc3529f45e1c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ot-0950000000-aaf85046f51d6a6ec0b5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000090000-bc62744a6284174ba784	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0100090000-717df0f4da7938b8ce9e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-6a53e9136e708d1e8f2d	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
569.0	Log mg/kg	[320:1000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference
multiple myeloma	is_treatment_for	Not Available	PMC5796097 , PMC7598520
leukemia	is_treatment_for	Not Available	PMC7604327

Exposure Sources

Source ID	Source	Sector	Reference
361	Immunostimulants	Healthcare, pharmaceuticals & veterinary products	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available

Pathways

2 pathways

Plerixafor Drug Metabolism

Plerixafor Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	9.26406
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	19.9294
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	15.4141
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	38.9246
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	37.6012
Click to view 3D structure	C-X-C chemokine receptor type 4	P61073	Humans	Predicted (SEA)	4.43741
Click to view 3D structure	C-C chemokine receptor type 2	P41597	Humans	Predicted (SEA)	12.0666
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	115.45
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	233.003
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	35.4214
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	63.2914
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	201.552
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	335.997
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	326.889
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	623.105
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28564	Rattus norvegicus	Predicted (SEA)	114.75
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	163.328
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	301.199
Click to view 3D structure	C-X-C chemokine receptor type 4	O08565	Rattus norvegicus	Predicted (SEA)	0.155698
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	605.356
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	98.5571
Click to view 3D structure	Stromal cell-derived factor 1	P48061	Humans	Predicted (SEA)	11.7552
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	1673.21
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	837.735
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	713.799