CCR1 antagonist 9 - ≥99% , CAS No.1220026-26-5

CAS: 1220026-26-5 Cat. No.: C650335 Formula: C₂₀H₁₆FN₅O₃S Molecular Weight: 425.44 PubChem CID: 59278314

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CCR1 antagonist 9 is a potent and selective CCR1 antagonist with an IC 50 of 6.8 nM in calcium flux assay

In Vitro

CCR1 antagonist 9 (Compound 19e) blocks the CCR1 chemotaxis of THP-1 cells with an IC 50 of 28 nM. CCR1 antagonist 9 also blocks hERG with an IC 50 of 30 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:CCR1 6.8 nM (IC 50 , in calcium flux assay)

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

CCR1 antagonist 9 is a potent and selective CCR1 antagonist with an IC 50 ofu202f6.8 nM in calcium flux assay.

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.

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

Canonical Smiles

CS(=O)(=O)C1=NC=CC(=C1)CNC(=O)C2=CN=CC3=C2C=NN3C4=CC=C(C=C4)F

IUPAC Name

1-(4-fluorophenyl)-N-[(2-methylsulfonylpyridin-4-yl)methyl]pyrazolo[3,4-c]pyridine-4-carboxamide

InChIKey

DCHROQCNJDJPGN-UHFFFAOYSA-N

INCHI

1S/C20H16FN5O3S/c1-30(28,29)19-8-13(6-7-23-19)9-24-20(27)17-10-22-12-18-16(17)11-25-26(18)15-4-2-14(21)3-5-15/h2-8,10-12H,9H2,1H3,(H,24,27)

Isomeric SMILES

CS(=O)(=O)C1=NC=CC(=C1)CNC(=O)C2=CN=CC3=C2C=NN3C4=CC=C(C=C4)F

PubChem CID

59278314

Molecular Weight

425.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyridinecarboxamides Fluorobenzenes Aryl fluorides Sulfones Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Benzenoid - Pyridine - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Heteroaromatic compound - Sulfonyl - Sulfone - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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)

CCR1 Tchem C-C chemokine receptor type 1 (3 Activities)

Discover Target: CCR1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)

Discover Target: CCR1

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Associated Targets(non-human)

CHO (4503 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: DMSO : 83.33 mg/mL (195.87 mM; Need ultrasonic)
• Molecular Weight: 425.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 425.096 Da
• Monoisotopic Mass: 425.096 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 710.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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