Tm2-115 - ≥95% , CAS No.1197196-47-6

CAS: 1197196-47-6 Cat. No.: T413126 분자식: C₂₈H₃₈N₆O₂ 분자량: 490.64 PubChem CID: 44607518

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥95%

생화학 및 생리적 메커니즘

Tm2-115, a BIX-01294 derivative, inhibits malaria parasite histone methyltransferases, resulting in rapid and irreversible parasite death.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥95%

이름과 식별자

Pubchem Sid

528767514

정식 스마일

CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)C)OC)OCC5=CC=CC=C5

IUPAC Name

6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-phenylmethoxyquinazolin-4-amine

InChIKey

BSZDSEMSNHXVRW-UHFFFAOYSA-N

INCHI

1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-20-21-8-5-4-6-9-21)25(35-3)18-23(24)27(31-28)29-22-10-14-33(2)15-11-22/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)

이성체 SMILES

CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)C)OC)OCC5=CC=CC=C5

PubChem CID

44607518

분자량

490.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Dialkylarylamines Anisoles Secondary alkylarylamines Aminopyrimidines and derivatives Alkyl aryl ethers 1,4-diazepanes Piperidines Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Anisole - Dialkylarylamine - Phenol ether - 1,4-diazepane - Alkyl aryl ether - Aminopyrimidine - Diazepane - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Imidolactam - Piperidine - Pyrimidine - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Secondary amine - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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)

HepG2 (196354 Activities)

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

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

관련 대상(비인간)

Plasmodium falciparum (966862 Activities)

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

Plasmodium berghei (192651 Activities)

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 490.600 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 490.306 Da
• Monoisotopic Mass: 490.306 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 656.000
• 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