ML367 - ≥98% , CAS No.381168-77-0

CAS: 381168-77-0 Cat. No.: M412211 Formule: C₁₉H₁₂F₂N₄ Poids moléculaire: 334.32

QUALITÉ & PURETÉ ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

ML367 ML367 is a potent, micromolar inhibitor of ATPase family AAA domain-containing protein 5 (ATAD5) stabilization. ML367 blocks DNA repair pathways and general DNA damage responses including RPA32-phosphorylation and CHK1-phosphorylation in response to UV irradiation.

Targets

ATAD5

Spécifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

ML367 is a potent, micromolar inhibitor of ATPase family AAA domain-containing protein 5 (ATAD5) stabilization. ML367 blocks DNA repair pathways and general DNA damage responses including RPA32-phosphorylation and CHK1-phosphorylation in response to UV ir

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Propriétés du produit

ALogP

4.357

hba_count

3

Nombre de HBD

1

Liaison rotative

3

Noms et identifiants

Pubchem Sid

504760318

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760318

Sourires canoniques

C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=NC=C3)NC4=CC(=C(C=C4)F)F

IUPAC Name

N-(3,4-difluorophenyl)-2-pyridin-4-ylquinazolin-4-amine

InChIKey

LBPYNNJXARHGAG-UHFFFAOYSA-N

INCHI

1S/C19H12F2N4/c20-15-6-5-13(11-16(15)21)23-19-14-3-1-2-4-17(14)24-18(25-19)12-7-9-22-10-8-12/h1-11H,(H,23,24,25)

Isomères SMILES

C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=NC=C3)NC4=CC(=C(C=C4)F)F

Poids moléculaire

334.32

Reaxy-Rn

28933618

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28933618&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpyrimidines
• Alternative Parents: Quinazolinamines Aniline and substituted anilines Fluorobenzenes Aminopyrimidines and derivatives Pyridines and derivatives Imidolactams Aryl fluorides Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpyrimidine - Quinazolinamine - Diazanaphthalene - Quinazoline - Aniline or substituted anilines - Aminopyrimidine - Fluorobenzene - Halobenzene - Imidolactam - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Azacycle - Secondary amine - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a 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

Cibles associées (humaines)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

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

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 67 mg/mL (200.4 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilité maximale: 67
• DMSO (mM) Solubilité maximale: 200.406795884183
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 334.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 334.103 Da
• Monoisotopic Mass: 334.103 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 432.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% 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 381168-77-0, the molecular formula is C19H12F2N4, and the molecular weight is 334.32 g/mol. InChIKey LBPYNNJXARHGAG-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.