PLERIXAFOR

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L03AX16
UNII S915P5499N
EPA CompTox DTXSID70869520

Structure

InChI Key YIQPUIGJQJDJOS-UHFFFAOYSA-N
Smiles c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H54N8
Molecular Weight 502.8
AlogP 0.42
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 78.66
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
C-X-C chemokine receptor type 4 partial agonist PARTIAL AGONIST DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 0.04-0.09 - - 36.2-87.1
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CXC chemokine receptor
- 0.81-561 - 140-930 53-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3.8-127 0.95-561 - 140-930 53-98
Human immunodeficiency virus 1
2-470 2.3-410 - - -
Human immunodeficiency virus 2
5.9 - - - -
Human immunodeficiency virus type 1 (JRCSF ISOLATE)
- - - - 177
Human immunodeficiency virus type 2 (ISOLATE ROD)
2 - - - -
Mus musculus
- - - - 33
Rattus norvegicus
- 108 - - -

Target Conservation

Protein: C-X-C chemokine receptor type 4
Description: C-X-C chemokine receptor type 4
Organism : Homo sapiens
P61073 ENSG00000121966

Cross References

Resources Reference
ChEBI 125354
ChEMBL CHEMBL18442
DrugBank DB06809
DrugCentral 4410
FDA SRS S915P5499N
Human Metabolome Database HMDB0015681
Guide to Pharmacology 844
KEGG D08971
PharmGKB PA165958410
PubChem 65015
SureChEMBL SCHEMBL19038
ZINC ZINC000022443609
CONTENTS