KB SRC 4 - ≥98%(HPLC) , CAS No.1380088-03-8

CAS: 1380088-03-8 Cat. No.: K288228 Summenformel: C₃₂H₂₃ClN₈ Molekulargewicht: 555.03

GRADE & PURITY ≥98%(HPLC)

Synonyms

1-[3-[1-([1,1'-Biphenyl]-3-ylmethyl)-1H-1,2,3-triazol-5-yl]phenyl]-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Specifications

Synonyme

1-[3-[1-([1,1'-Biphenyl]-3-ylmethyl)-1H-1,2,3-triazol-5-yl]phenyl]-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

Potenter und selektiver c-Src-Inhibitor (Ki= 44 nM); hemmt c-Abl nicht bei Konzentrationen von bis zu 125μM. Selektiv zwischen den Mitgliedern der Src-Familie (KdWerte sind 86, 160, 240, 720, 3200, 4400 und >40.000 nM für c-Src, Lck, Fgr, Yes, Lyn, Hck un

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Aktionsart

INHIBITOR

Reinheit

≥98%(HPLC)

Namen und Kennungen

• Pubchem Sid: 528765035
• Kanonisches Lächeln: C1=CC=C(C=C1)C2=CC=CC(=C2)CN3C(=CN=N3)C4=CC(=CC=C4)N5C6=NC=NC(=C6C(=N5)C7=CC=C(C=C7)Cl)N
• IUPAC Name: 3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• InChIKey: UHIZYQVRKSWIFO-UHFFFAOYSA-N
• INCHI: 1S/C32H23ClN8/c33-26-14-12-23(13-15-26)30-29-31(34)35-20-36-32(29)41(38-30)27-11-5-10-25(17-27)28-18-37-39-40(28)19-21-6-4-9-24(16-21)22-7-2-1-3-8-22/h1-18,20H,19H2,(H2,34,35,36)
• Isomere SMILES: C1=CC=C(C=C1)C2=CC=CC(=C2)CN3C(=CN=N3)C4=CC(=CC=C4)N5C6=NC=NC(=C6C(=N5)C7=CC=C(C=C7)Cl)N
• Molekulargewicht: 555.03
• Reaxy-Rn: 27228524
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27228524&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenylpyrazoles Phenyl-1,2,3-triazoles Pyrazolo[3,4-d]pyrimidines Chlorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Phenylpyrazole - Phenyl-1,2,3-triazole - Phenyltriazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Imidolactam - Pyrimidine - Pyrazole - Heteroaromatic compound - Azole - Triazole - 1,2,3-triazole - Organoheterocyclic compound - Azacycle - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Zugehörige Ziele (menschlich)

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

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

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

SK-BR-3 (5175 Activities)

Explore this target

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

HMEC (560 Activities)

Explore this target

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

FGR Tchem Tyrosine-protein kinase FGR (1748 Activities)

Discover Target: FGR

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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 11.1, Max Conc. mM: 20
• Molekulargewicht: 555.000 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 554.173 Da
• Monoisotopic Mass: 554.173 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 835.000
• 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