cenicriviroc - Moligand™, ≥97% , C-C chemokine receptor type 2 antagonist, CAS No.497223-25-3, C-C chemokine receptor type 2 antagonist

CAS: 497223-25-3 Cat. No.: C176619 Molecular Weight: 696.95

GRADE & PURITY Moligand™, ≥97%

Synonyms

s8512 | 15C116UA4Y | CENICRIVIROC [WHO-DD] | TAK 652 | 1-Benzazocine-5-carboxamide, 8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-[4-[[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl]phenyl]-, (5E)- | Cenicriviroc (USAN/INN) | BC179068 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

application：
Cenicriviroc is an experimental drug candidate for the treatment of HIV infection. It is an inhibitor of CCR2 and CCR5 receptors, allowing it to function as an entry inhibitor which prevents the virus from entering into a human cell.

general description：

Cenicriviroc (CVC, TAK-652, TBR-652) is a potent inhibitor of CC chemokine receptor 2 (CCR2) and CCR5. Cenicriviroc also inhibits HIV-1 and HIV-2 with potent anti-inflammatory and antiinfective activity.

Specifications

Synonyms

s8512 | 15C116UA4Y | CENICRIVIROC [WHO-DD] | TAK 652 | 1-Benzazocine-5-carboxamide, 8-[4-(2-butoxyethoxy)phenyl]-1, 2, 3, 4-tetrahydro-1-(2-methylpropyl)-N-[4-[[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl]phenyl]-, (5E)- | Cenicriviroc (USAN/INN) | BC179068 |

Specifications & Purity

Moligand™, ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

C-C chemokine receptor type 2 antagonist

Purity

≥97%

Product Properties

• ALogP: 7.5

Names and Identifiers

• Pubchem Sid: 504766247
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766247
• Canonical Smiles: CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C
• IUPAC Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
• InChIKey: PNDKCRDVVKJPKG-WHERJAGFSA-N
• INCHI: 1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
• Isomeric SMILES: CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C
• Alternate CAS: 497223-28-6
• Molecular Weight: 696.95
• Reaxy-Rn: 12744264
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12744264&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzazocines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzazocines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazocines
• Alternative Parents: Anilides Phenyl sulfoxides Dialkylarylamines N-arylamides Phenol ethers Phenoxy compounds Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Amino acids and derivatives Sulfoxides Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Sulfinyl compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazocine - Phenyl sulfoxide - Anilide - Phenoxy compound - Phenol ether - Dialkylarylamine - Tertiary aliphatic/aromatic amine - N-arylamide - Alkyl aryl ether - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Sulfoxide - Tertiary amine - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Sulfinyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CCR2 Tchem C-C chemokine receptor type 2 (2 Activities)

Discover Target: CCR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CCR7 Tchem C-C chemokine receptor type 7 (1 Activities)

Discover Target: CCR7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CCR5 Tclin C-C chemokine receptor type 5 (2 Activities)

Discover Target: CCR5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)

Discover Target: CCR5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCR2 Tchem C-C chemokine receptor type 2 (5628 Activities)

Discover Target: CCR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCR7 Tchem C-C chemokine receptor type 7 (36 Activities)

Discover Target: CCR7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water;100 mg/mL(143.48 mM) in DMSO and ethanol
• Molecular Weight: 696.900 g/mol
• XLogP3: 7.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 17
• Exact Mass: 696.371 Da
• Monoisotopic Mass: 696.371 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1060.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1