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Purity: ≥98%
Aplaviroc HCl (GW873140A; ONO-4128; AK-602; GSK 873140) is the hydrochloride salt of Aplaviroc which is a SDP (spirodiketopiperazine) derivative, and a CCR5 entry inhibitor with anti-HIV activity. It inhibits HIV-1Ba-L, HIV-1JRFL, and HIV-1MOKW with IC50s ranging from 0.1 to 0.4 nM.
| Targets |
HIV-1Ba-L ( IC50 = 0.4 nM ); HIV-1JRFL ( IC50 = 0.1 nM ); HIV-1MOKW ( IC50 = 0.2 nM ); CCR5
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|---|---|
| ln Vitro |
Aplaviroc exhibits strong efficacy against three wild-type R5 HIV-1 strains: HIV-1Ba-L, HIV-1JRFL, and HIV-1MOKW, With IC50 values ranging from 0.1 to 0.4 nM. Two previously reported CCR5 inhibitors, E921/TAK-779 and AK671/SCH-C, are significantly less potent than apiverroc. In two HIV-1MDR variants, HIV-1MM and HIV-1JSL, apivirofoc inhibits replication and infectivity at incredibly low concentrations (IC50 values of 0.4 to 0.6 nM). High affinity binding of plaviroc occurs with CCR5. Kd values for Aplaviroc, E913, E921/TAK-779, and AK671/SCH-C are 2.9±1.0, 111.7±3.5, 32.2±9.6, and 16.0±1.5 nM, respectively, based on the results calculated. At a 2.7 nM IC50, apivermico effectively inhibits the binding of rgp120/sCD4 to CCR5. These findings imply that the strong action of Aplaviroc against R5 HIV-1 originates from its highly selective binding to ECL2B and/or its surrounding regions, which inhibits gp120/CD4 binding to CCR5[1].
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| ln Vivo |
Aplaviroc (AK602, 60 mg/kg, bid, daily) suppresses R5 HIV-1 viremia in hu-PBMC-NOG mice[2].
Immediately following intraperitoneal administration, the concentration of Aplaviroc (AK602) reached its maximum concentration and rapidly declined[2]. |
| Animal Protocol |
hu-PBMC-NOG mice
60 mg/kg Single intraperitoneal administration, bid, daily |
| References |
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| Additional Infomation |
Aplaviroc Hydrochloride is a hydrochloride salt form of Aplaviroc, a C-C Chemokine Receptor Type 5 (CCR5) antagonist with activity against HIV-1. Aplaviroc inhibits HIV-1 entry via CCR5 coreceptor interaction.
See also: Aplaviroc (annotation moved to). |
| Molecular Formula |
C33H44CLN3O6
|
|---|---|
| Molecular Weight |
614.171968460083
|
| Exact Mass |
613.292
|
| Elemental Analysis |
C, 64.54; H, 7.22; Cl, 5.77; N, 6.84; O, 15.63
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| CAS # |
461023-63-2
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| Related CAS # |
Aplaviroc; 461443-59-4
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| PubChem CID |
6918686
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| Appearance |
White to off-white solid powder
|
| LogP |
5.533
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| Hydrogen Bond Donor Count |
4
|
| Hydrogen Bond Acceptor Count |
7
|
| Rotatable Bond Count |
10
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| Heavy Atom Count |
43
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| Complexity |
915
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| Defined Atom Stereocenter Count |
2
|
| SMILES |
CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)C(C5CCCCC5)O.Cl
|
| InChi Key |
QNNBMSGFNQRUEH-PQQSRXGVSA-N
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| InChi Code |
InChI=1S/C33H43N3O6.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40;/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40);1H/t28-,29-;/m1./s1
|
| Chemical Name |
4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride
|
| Synonyms |
GW873140A; GW 873140; GW-873140; GW873140; ONO-4128; AK-602; AK602; AK 602; ONO 4128; ONO4128; Aplaviroc hydrochloride
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vitro) |
DMSO: ~200 mg/mL (~325.6 mM)
H2O: < 0.1 mg/mL |
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 12.5 mg/mL (20.35 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 125.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 12.5 mg/mL (20.35 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 125.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 12.5 mg/mL (20.35 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.6282 mL | 8.1411 mL | 16.2821 mL | |
| 5 mM | 0.3256 mL | 1.6282 mL | 3.2564 mL | |
| 10 mM | 0.1628 mL | 0.8141 mL | 1.6282 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
| NCT Number | Recruitment | interventions | Conditions | Sponsor/Collaborators | Start Date | Phases |
| NCT00076284 | Completed | Drug: GW873140 | HIV Infections | National Institute of Allergy and Infectious Diseases (NIAID) |
January 2004 | Phase 2 |
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