This drug entry is astuband has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Aplaviroc
- DrugBank Accession Number
- DB06497
- Background
-
A spiro-diketo-piperazine; a potent noncompetitive allosteric antagonist of the CCR5 receptor with concomitantly potent antiviral effects for HIV-1.
- Type
- Small Molecule
- Groups
- Investigational
- 结构体ure
-
结构体ure for Aplaviroc (DB06497)
- Weight
-
Average: 577.722
Monoisotopic: 577.315186117 - Chemical Formula
- C33H43N3O6
- Synonyms
-
- Aplaviroc
- External IDs
-
- AK 602
- AK-602
- GW 873140
- GW-873140
- GW873140
- ONO-4128
Pharmacology
- Indication
-
Investigated for use/treatment in HIV infection.
减少药物开发失败率Build, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
GW873140 is a novel CCR5 receptor antagonist that binds specifically to human CCR5. It binds to human CCR5 with a unique profile as evidenced by the selective inhibition of monoclonal antibody binding. One of the many ways in which CCR5 inhibitors differ from the currently available classes of HIV drugs is that they bind to the host (CCR5 receptor), the cell, target rather than to the viral enzymes in cells like the CD4 cell.
Target Actions Organism UC-C chemokine receptor type 5 antagonistHumans - Absorption
-
Not Available
- Volume of distribution
-
Not Available
- Protein binding
-
Not Available
- Metabolism
- Not Available
- Route of elimination
-
Not Available
- Half-life
-
Not Available
- Clearance
-
Not Available
- Adverse Effects
-
Improve decision support & research outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Products
-
Drug product information from 10+ global regionsOur datasets provide approved product information including:
dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions. - Product Ingredients
-
Ingredient UNII CAS InChI Key Aplaviroc hydrochloride 04D148Z3VR 461023-63-2 QNNBMSGFNQRUEH-PQQSRXGVSA-N
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 98B425P30V
- CAS number
- 461443-59-4
- InChI Key
- GWNOTCOIYUNTQP-FQLXRVMXSA-N
- InChI
-
InChI=1S/C33H43N3O6/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)/t28-,29-/m1/s1
- IUPAC 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
- SMILES
-
[H][C@@]1(NC(=O)C2(CCN(CC3=CC=C(OC4=CC=C(C=C4)C(O)=O)C=C3)CC2)N(CCCC)C1=O)[C@H](O)C1CCCCC1
References
- 一般References
- Not Available
- External Links
-
- ChemSpider
- 2272720
- BindingDB
- 50336345
- ChEMBL
- CHEMBL1255794
- ZINC
- ZINC000003990418
- Wikipedia
- Aplaviroc
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count 3 Terminated Diagnostic Human Immunodeficiency Virus (HIV) Infections 1 3 Terminated Treatment Human Immunodeficiency Virus (HIV) Infections 2 3 Terminated Treatment Human Immunodeficiency Virus Type 1 (HIV-1) Infection 1 2 Completed Treatment Human Immunodeficiency Virus (HIV) Infections 1 2 Terminated Treatment Human Immunodeficiency Virus (HIV) Infections/Human Immunodeficiency Virus Type 1 (HIV-1) Infection 2
Pharmacoeconomics
- Manufacturers
-
Not Available
- Packagers
-
Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
-
Property Value Source Water Solubility 0.0233 mg/mL ALOGPS logP 3.77 ALOGPS logP 1.48 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 4.3 Chemaxon pKa (Strongest Basic) 7.94 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 119.41 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 159.43 m3·mol-1 Chemaxon Polarizability 63.45 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets tounlock new
insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- Actions
-
Antagonist
- General Function
- Virus receptor activity
- Specific Function
- Receptor for a number of inflammatory CC-chemokines including MIP-1-alpha, MIP-1-beta and RANTES and subsequently transduces a signal by increasing the intracellular calcium ion level. May play a r...
- Gene Name
- CCR5
- Uniprot ID
- P51681
- Uniprot Name
- C-C chemokine receptor type 5
- 分子量
- 40523.645 Da
References
- De Clercq E: Emerging anti-HIV drugs. Expert Opin Emerg Drugs. 2005 May;10(2):241-73. [Article]
Drug created at March 19, 2008 16:35 / Updated at June 28, 2022 01:37