| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 16th, 2008 | 36 | Yes |
Popular Name: Plerixafor Plerixafor
Find On: PubMed — Wikipedia — Google
CAS Numbers: 110078-46-1 , 155148-31-5 , 155148-32-6 , [155148-31-5] , [155148-32-6]
1,1'-(1,4-Phenylenebis(methylene))bis-1,4,8,11-tetraazacyclotetradecane octahydrochloride
1,1'-[1,4-Phenylenebis ]bis[1,4,8,11-tetraazacyclotetradecane]
1,1'-[1,4-Phenylenebis(methylene)]bis-1,4,8,11-tetraazacyclotetradecane octahydrochloride
1,1'-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane]
1,1'-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-tetraaza-cyclotetradecane}
1,4,8,11-Tetraazacyclotetradecane, 1,1'-(1,4-phenylenebis(methylene))bis-
1,4,8,11-Tetraazacyclotetradecane, 1,1'-(1,4-phenylenebis(methylene))bis-, octahydrochloride
1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene
1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzene octahydrobromide
1,4-Bis((1,4,8,11-tetraazacyclotetradecan-1-yl)methyl)benzeneoctahydrobromide
1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane
110078-46-1; D08971; Mozobil (TN); Plerixafor (USAN/INN)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -1.04 | 2.29 | -156.31 | 9 | 8 | 3 | 89 | 505.82 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.94 | 7.04 | -11.84 | 1 | 10 | 0 | 126 | 459.499 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.72e-02 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Target | CXCR | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCR2-1-E | C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| CXCR4-1-E | C-X-C Chemokine Receptor Type 4 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7 | 0.32 | Binding ≤ 10μM |
| CXCR4-1-E | C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 695 | 0.24 | Functional ≤ 10μM |
| Z100081-4-O | PBMC (Peripheral Blood Mononuclear Cells) (cluster #4 Of 4), Other | Other | 4 | 0.33 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 4 | 0.33 | Functional ≤ 10μM |
| Z50658-4-O | Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other | Other | 6 | 0.32 | Functional ≤ 10μM |
| Z80076-3-O | CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other | Other | 127 | 0.27 | Functional ≤ 10μM |
| Z80295-7-O | MT4 (Lymphocytes) (cluster #7 Of 8), Other | Other | 65 | 0.28 | Functional ≤ 10μM |
| Z80865-1-O | GHOST CXCR4 Cell Line (cluster #1 Of 1), Other | Other | 1 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCR2_HUMAN | P41597 | C-C Chemokine Receptor Type 2, Human | 0.1 | 0.39 | Binding ≤ 1μM |
| CXCR4_HUMAN | P61073 | C-X-C Chemokine Receptor Type 4, Human | 0.81 | 0.35 | Binding ≤ 1μM |
| CXCR4_RAT | O08565 | C-X-C Chemokine Receptor Type 4, Rat | 108 | 0.27 | Binding ≤ 1μM |
| CCR2_HUMAN | P41597 | C-C Chemokine Receptor Type 2, Human | 0.1 | 0.39 | Binding ≤ 10μM |
| CXCR4_HUMAN | P61073 | C-X-C Chemokine Receptor Type 4, Human | 0.81 | 0.35 | Binding ≤ 10μM |
| CXCR4_RAT | O08565 | C-X-C Chemokine Receptor Type 4, Rat | 108 | 0.27 | Binding ≤ 10μM |
| CXCR4_HUMAN | P61073 | C-X-C Chemokine Receptor Type 4, Human | 218.776162 | 0.26 | Functional ≤ 10μM |
| Z80076 | Z80076 | CEM-SS (T-cell Leukemia) | 127 | 0.27 | Functional ≤ 10μM |
| Z80865 | Z80865 | GHOST CXCR4 Cell Line | 0.95 | 0.35 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 4.2 | 0.33 | Functional ≤ 10μM |
| Z50658 | Z50658 | Human Immunodeficiency Virus 2 | 5.9 | 0.32 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 65 | 0.28 | Functional ≤ 10μM |
| Z100081 | Z100081 | PBMC (Peripheral Blood Mononuclear Cells) | 3.8 | 0.33 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Beta defensins | |
| Binding and entry of HIV virion | |
| Chemokine receptors bind chemokines | |
| G alpha (i) signalling events |
