Aplaviroc hydrochloride - ≥99% , C-C chemokine receptor type 5 antagonist, CAS No.461023-63-2, C-C chemokine receptor type 5 antagonist

CAS: 461023-63-2 Cat. No.: A648809 분자식: C33H44ClN3O6 분자량: 614.17 PubChem CID: 6918686
주문 가능
GRADE & PURITY ≥99%
Synonyms
ONO-4128 | Tox21_300211 | UNII-8YYQ7W3Z76 | Aplaviroc HCl | 1,2-Dithiole-3-thione, 4-phenyl- | HY-17450A | Maybridge1_000088 | Benzoic acid, 4-(4-(((3R)-1-butyl-3-((R)-cyclohexylhydroxymethyl)-2,5-dioxo-1,4,9- triazaspiro(5.5)undec-9-yl)methyl)phenoxy)-,
Storage
Store at 2-8°C,Desiccated
Shipped In
Wet ice
★
Size
USA
독일 (EU)*
Price
Qty
1mg
A648809-1mg
주문제작 · 8~12주
US$1,160.90
5mg
A648809-5mg
주문제작 · 8~12주
US$1,900.90
10mg
A648809-10mg
주문제작 · 8~12주
US$3,300.90
25mg
A648809-25mg
주문제작 · 8~12주
US$6,900.90
Enter a quantity for the sizes you want to add.
🧪
Why this grade

≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at 2-8°C,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

개요

Aplaviroc (AK 602) hydrochloride, a SDP derivative, is a CCR5 antagonist, with IC 50 s of 0.1-0.4 nM for HIV-1 Ba-L , HIV-1 JRFL and HIV-1 MOKW .

In Vitro

Aplaviroc exerts potent activity against three wild-type R5 HIV-1 strains (HIV-1 Ba-L , HIV-1 JRFL and HIV-1 MOKW ) with IC 50 values of 0.1 to 0.4 nM. Aplaviroc is substantially more potent than two previously published CCR5 inhibitors, E921/TAK-779 and AK671/SCH-C. Aplaviroc suppresses the infectivity and replication of two HIV-1 MDR variants, HIV-1 MM and HIV-1 JSL , at extremely low concentrations (IC 50 values of 0.4 to 0.6 nM). Aplaviroc binds to CCR5 with high affinity. The K d values thus determined 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. Aplaviroc potently blocks rgp120/sCD4 binding to CCR5 with an IC 50 value of 2.7 nM. These results suggest that the potent activity of Aplaviroc against R5 HIV-1 stems from its binding to ECL2B and/or its vicinity with high affinity, resulting in inhibition of gp120/CD4 binding to CCR5. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

The concentration of Aplaviroc (AK602) reached the maximal concentration immediately after intraperitoneal administration and decreased rapidly. Aplaviroc (AK602, 60 mg/kg, bid, daily) suppresses R5 HIV-1 viremia in hu-PBMC-NOG mice. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: hu-PBMC-NOG mice. Dosage: 60 mg/kg. Administration: Single intraperitoneal administration, bid, daily. Result: The numbers of CD4 + cells/μL in saline-treated mice were significantly less than those of AK602-treated, ddI-treated, or uninfected mice.

Form:Solid

IC50& Target:HIV-1 Ba-L 0.4 nM (IC 50 ) HIV-1 JRFL 0.1 nM (IC 50 ) HIV-1 MOKW 0.2 nM (IC 50 ) CCR5

Specifications

동의어
ONO-4128 | Tox21_300211 | UNII-8YYQ7W3Z76 | Aplaviroc HCl | 1,2-Dithiole-3-thione, 4-phenyl- | HY-17450A | Maybridge1_000088 | Benzoic acid, 4-(4-(((3R)-1-butyl-3-((R)-cyclohexylhydroxymethyl)-2,5-dioxo-1,4,9- triazaspiro(5.5)undec-9-yl)methyl)phenoxy)-,
사양 및 순도
≥99%
생화학 및 생리적 메커니즘
Aplaviroc (AK 602) hydrochloride, a SDP derivative, is a CCR5 antagonist, with IC 50 s of 0.1-0.4 nM for HIV-1 Ba-L , HIV-1 JRFL and HIV-1 MOKW .
보관 조건
Store at 2-8°C,Desiccated
배송
Wet ice
이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.
작업 유형
ANTAGONIST
작동 메커니즘
C-C chemokine receptor type 5 antagonist
순수함
≥99%
이름과 식별자
정식 스마일
CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)C(C5CCCCC5)O.Cl
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;hydrochloride
InChIKey
QNNBMSGFNQRUEH-PQQSRXGVSA-N
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
이성체 SMILES
CCCCN1C(=O)[C@H](NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)[C@@H](C5CCCCC5)O.Cl
대체 CAS
461023-63-2
PubChem CID
6918686
분자량
614.17

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
분류Piperidines
SubclassBenzylpiperidines
Intermediate Tree Nodes Not available
Direct ParentN-benzylpiperidines
Alternative Parents Diphenylethers  Diarylethers  Azaspirodecane derivatives  Alpha amino acids and derivatives  Benzoic acids  Benzylamines  Benzoyl derivatives  Phenylmethylamines  2,5-dioxopiperazines  Phenol ethers  Phenoxy compounds  N-alkylpiperazines  Aralkylamines  Tertiary carboxylic acid amides  Lactams  Amino acids  Secondary alcohols  Trialkylamines  Secondary carboxylic acid amides  Azacyclic compounds  Carboxylic acids  Monocarboxylic acids and derivatives  Carbonyl compounds  Hydrocarbon derivatives  Hydrochlorides  Organic oxides  Organopnictogen compounds  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents N-benzylpiperidine - Diphenylether - Diaryl ether - Alpha-amino acid or derivatives - Azaspirodecane - Benzoic acid - Benzoic acid or derivatives - Dioxopiperazine - Phenoxy compound - Benzylamine - Benzoyl - Phenol ether - Phenylmethylamine - 2,5-dioxopiperazine - N-alkylpiperazine - Aralkylamine - Piperazine - Benzenoid - 1,4-diazinane - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Lactam - Amino acid or derivatives - Carboxamide group - Amino acid - Ether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Alcohol - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
설명This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
External Descriptors Not available
3D 구조
상호 작용 화학 구조 모델





관련 대상(인간)
CCR5 Tclin C-C chemokine receptor type 5 (5 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Caco-2 (12174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
관련 대상(비인간)
Salmonella typhimurium (15756 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Canis familiaris (36305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human immunodeficiency virus 1 (70413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhesus monkey (3147 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
작용 메커니즘
인증서(CoA, COO, BSE/TSE 및 분석 차트)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
화학 및 물리적 특성
용해성DMSO : 200 mg/mL (325.64 mM; Need ultrasonic) H2O : <0.1 mg/mL (ultrasonic;warming;heat to 60°C) (insoluble)
분자량614.200 g/mol
XLogP3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass613.292 Da
Monoisotopic Mass613.292 Da
Topological Polar Surface Area119.000 Ų
Heavy Atom Count43
Formal Charge0
Complexity915.000
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count2
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