RO495 - ≥98% , CAS No.1258296-60-4

CAS: 1258296-60-4 Cat. No.: R412354 분자식: C₁₇H₁₄Cl₂N₆O 분자량: 389.24 PubChem CID: 57519505

등급 & 순도 ≥98%

Synonyms

Benzamid | N-[2-[(2-amino-6-methyl-4-pyrimidinyl)amino]-4-pyridinyl]-2,6-dichloro-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

RO495 is an effective non receptor tyrosine protein kinase 2 inhibitor.

Information

RO495 RO495 (CS-2667) is a potent inhibitor of Non-receptor tyrosine-protein kinase 2 (TYK2) .

Targets

TYK2

Explanation

RO495, a potent inhibitor of TYK2, inhibits TYK2 with IC50 of 1.5nM as tested in cell-based pharmacological assays；

사양

동의어

Benzamid | N-[2-[(2-amino-6-methyl-4-pyrimidinyl)amino]-4-pyridinyl]-2,6-dichloro-

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

RO495 (CS-2667) is a potent inhibitor of Non-receptor tyrosine-protein kinase 2 (TYK2).

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

ALogP

3.699

HBD 수

3

회전 가능한 결합

4

이름과 식별자

Pubchem Sid

528766903

정식 스마일

CC1=CC(=NC(=N1)N)NC2=NC=CC(=C2)NC(=O)C3=C(C=CC=C3Cl)Cl

IUPAC Name

N-[2-[(2-amino-6-methylpyrimidin-4-yl)amino]pyridin-4-yl]-2,6-dichlorobenzamide

InChIKey

LNGDQKGREFSTHB-UHFFFAOYSA-N

INCHI

1S/C17H14Cl2N6O/c1-9-7-14(25-17(20)22-9)24-13-8-10(5-6-21-13)23-16(26)15-11(18)3-2-4-12(15)19/h2-8H,1H3,(H4,20,21,22,23,24,25,26)

이성체 SMILES

CC1=CC(=NC(=N1)N)NC2=NC=CC(=C2)NC(=O)C3=C(C=CC=C3Cl)Cl

PubChem CID

57519505

분자량

389.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Dichlorobenzenes Benzoyl derivatives Aminopyridines and derivatives Aminopyrimidines and derivatives Aryl chlorides Imidolactams Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - 1,3-dichlorobenzene - Aminopyridine - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyridine - Pyrimidine - Imidolactam - Vinylogous halide - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Amine - Organic oxygen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene 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

관련 대상(인간)

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 78 mg/mL (200.39 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg/mL) 최대 용해도: 78
• DMSO(mM) 최대 용해도: 200.390504573014
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 389.200 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 388.061 Da
• Monoisotopic Mass: 388.061 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 474.000
• 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