plerixafor   Click here for help

GtoPdb Ligand ID: 844

Synonyms: AMD 3100 | AMD3100 | bicyclam JM-2987 | JM 3100 | Mozobil®
Approved drug Immunopharmacology Ligand
plerixafor is an approved drug (FDA (2008), EMA (2009))
Compound class: Synthetic organic
Comment: Plerixafor (AMD3100) is an antagonist of the chemokine (C-X-C motif) receptor 4 (CXCR4) [6]. It acts as a stem cell mobiliser.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 4
Topological polar surface area 78.66
Molecular weight 502.45
XLogP 0.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
Isomeric SMILES C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
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
InChI Key YIQPUIGJQJDJOS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2008), EMA (2009))
IUPAC Name Click here for help
1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
International Nonproprietary Names Click here for help
INN number INN
8513 plerixafor
Synonyms Click here for help
AMD 3100 | AMD3100 | bicyclam JM-2987 | JM 3100 | Mozobil®
Database Links Click here for help
BindingDB Ligand 50035696
CAS Registry No. 110078-46-1 (source: Scifinder)
ChEMBL Ligand CHEMBL18442
DrugBank Ligand DB06809
DrugCentral Ligand 4410
GtoPdb PubChem SID 135649932
PubChem CID 65015
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Wikipedia Plerixafor