INCB3344，Antagonist of CCR2 - Moligand™, ≥98% , Antagonist of CCR2, CAS No.1262238-11-8, Antagonist of CCR2

CAS: 1262238-11-8 Cat. No.: I124873 Molecular Weight: 577.59

GRADE & PURITY Moligand™, ≥98%

Synonyms

IDI1_001120 | MZEOSVPWMSEFPW-XYCDVDSTSA-N | rel-N-[2-[[(3R,4R)-1-[cis-4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide | INCB 3344 | INCB-3344 | N-(2-(((3R,4R)-1-(trans-4-(Benzo[d][1,3]d

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

IDI1_001120 | MZEOSVPWMSEFPW-XYCDVDSTSA-N | rel-N-[2-[[(3R, 4R)-1-[cis-4-(1, 3-Benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxy-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide | INCB 3344 | INCB-3344 | N-(2-(((3R, 4R)-1-(trans-4-(Benzo[d][1, 3]d

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

INCB3344 is a potent and selective small molecule CCR2 chemokine receptor antagonist. INCB3344 is useful for anti chronic inflammatory diseases

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

Antagonist of CCR2

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O
• IUPAC Name: N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• InChIKey: MZEOSVPWMSEFPW-XYCDVDSTSA-N
• INCHI: 1S/C29H34F3N3O6/c1-2-39-25-16-35(21-8-10-28(38,11-9-21)19-6-7-23-24(13-19)41-17-40-23)15-22(25)34-26(36)14-33-27(37)18-4-3-5-20(12-18)29(30,31)32/h3-7,12-13,21-22,25,38H,2,8-11,14-17H2,1H3,(H,33,37)(H,34,36)/t21?,22-,25-,28?/m0/s1
• Isomeric SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O
• Alternate CAS: 709018-37-1
• Molecular Weight: 577.59
• Reaxy-Rn: 31230669
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31230669&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Trifluoromethylbenzenes Benzodioxoles Benzoyl derivatives Aralkylamines Cyclohexanols Cyclohexylamines N-alkylpyrrolidines Tertiary alcohols Trialkylamines Secondary carboxylic acid amides Cyclic alcohols and derivatives Acetals Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organofluorides Alkyl fluorides Organic oxides Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Trifluoromethylbenzene - Benzodioxole - Benzoyl - Aralkylamine - Cyclohexanol - Cyclohexylamine - N-alkylpyrrolidine - Cyclic alcohol - Tertiary alcohol - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Oxacycle - Acetal - Ether - Dialkyl ether - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Alkyl fluoride - Alcohol - Carbonyl group - Alkyl halide - Organic oxide - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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 (1 Activities)

Discover Target: CCR2

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

CCL2 Tchem C-C motif chemokine 2 (4 Activities)

Discover Target: CCL2

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

Chemical and Physical Properties

• Solubility: DMSO
• Molecular Weight: 577.600 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 577.24 Da
• Monoisotopic Mass: 577.24 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 915.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1