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

CAS: 1220026-26-5 Cat. No.: C650335 분자식: C20H16FN5O3S 분자량: 425.44 PubChem CID: 59278314
주문 가능
등급 & 순도 ≥99%
Storage
Store at -20°C
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Ice chest + Ice pads
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5mg
C650335-5mg
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10mg
C650335-10mg
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50mg
C650335-50mg
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100mg
C650335-100mg
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개요

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)

사양

사양 및 순도
≥99%
생화학 및 생리적 메커니즘
CCR1 antagonist 9 is a potent and selective CCR1 antagonist with an IC 50 ofu202f6.8 nM in calcium flux assay.
보관 조건
Store at -20°C
배송
Ice chest + Ice pads
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작업 유형
ANTAGONIST
순수함
≥99%
이름과 식별자
정식 스마일
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)
이성체 SMILES
CS(=O)(=O)C1=NC=CC(=C1)CNC(=O)C2=CN=CC3=C2C=NN3C4=CC=C(C=C4)F
PubChem CID
59278314
분자량
425.44

고급 데이터

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
분류Azoles
SubclassPyrazoles
Intermediate Tree Nodes Not available
Direct ParentPhenylpyrazoles
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 FrameworkAromatic 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
설명This 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
3D 구조
상호 작용 화학 구조 모델





관련 대상(인간)
CCR1 Tchem C-C chemokine receptor type 1 (3 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
관련 대상(비인간)
CHO (4503 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 : 83.33 mg/mL (195.87 mM; Need ultrasonic)
분자량425.400 g/mol
XLogP31.500
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass425.096 Da
Monoisotopic Mass425.096 Da
Topological Polar Surface Area115.000 Ų
Heavy Atom Count30
Formal Charge0
Complexity710.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
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