UNC0379 - ≥97% , CAS No.1620401-82-2

CAS: 1620401-82-2 Cat. No.: U413785 분자식: C₂₃H₃₅N₅O₂ 분자량: 413.56 PubChem CID: 78357767

GRADE & PURITY ≥97%

Synonyms

6,7-dimethoxy-2-(pyrrolidin-1-yl)-N-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

UNC0379 UNC0379 is a selective, substrate competitive inhibitor of N-lysine methyltransferase SETD8 with IC50 of 7.9 μM, high selectivity over 15 other methyltransferases.

Targets

SETD8 (Cell-free assay) 7.3 μM

In vitro

UNC0379 is competitive with the peptide substrate and noncompetitive with the cofactor SAM.

Specifications

동의어

6,7-dimethoxy-2-(pyrrolidin-1-yl)-N-(5-(pyrrolidin-1-yl)pentyl)quinazolin-4-amine

사양 및 순도

≥97%

생화학 및 생리적 메커니즘

UNC0379 is a selective, substrate competitive inhibitor of N-lysine methyltransferase SETD8 with IC50 of 7.9 μM, high selectivity over 15 other methyltransferases.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥97%

제품 특성

ALogP

4.545

HBD 수

1

회전 가능한 결합

10

이름과 식별자

Pubchem Sid

488202381

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202381

정식 스마일

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCC3)NCCCCCN4CCCC4)OC

IUPAC Name

6,7-dimethoxy-2-pyrrolidin-1-yl-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine

InChIKey

WEXCGGWTIDNVNT-UHFFFAOYSA-N

INCHI

1S/C23H35N5O2/c1-29-20-16-18-19(17-21(20)30-2)25-23(28-14-8-9-15-28)26-22(18)24-10-4-3-5-11-27-12-6-7-13-27/h16-17H,3-15H2,1-2H3,(H,24,25,26)

이성체 SMILES

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCC3)NCCCCCN4CCCC4)OC

PubChem CID

78357767

분자량

413.56

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 Aminopyrimidines and derivatives Alkyl aryl ethers N-alkylpyrrolidines Imidolactams Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Anisole - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - Pyrimidine - N-alkylpyrrolidine - Benzenoid - Imidolactam - Pyrrolidine - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen 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)

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)

Discover Target: DNMT1

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

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)

Discover Target: SETD7

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

PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)

Discover Target: PRMT1

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

PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)

Discover Target: PRMT3

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

EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)

Discover Target: EHMT1

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

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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

PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)

Discover Target: PRMT5

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

DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)

Discover Target: DOT1L

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

KMT5A Tchem N-lysine methyltransferase SETD8 (202 Activities)

Discover Target: KMT5A

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

SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 Activities)

Discover Target: SUV39H2

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

SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 Activities)

Discover Target: SMYD2

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

KMT5C Tchem Histone-lysine N-methyltransferase SUV420H2 (49 Activities)

Discover Target: KMT5C

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

KMT5B Tchem Histone-lysine N-methyltransferase SUV420H1 (49 Activities)

Discover Target: KMT5B

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: 82 mg/mL (198.27 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg/mL) 최대 용해도: 82
• DMSO(mM) 최대 용해도: 198.2783635
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 413.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 413.279 Da
• Monoisotopic Mass: 413.279 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 498.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1620401-82-2, the molecular formula is C23H35N5O2, and the molecular weight is 413.56 g/mol. InChIKey WEXCGGWTIDNVNT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.