MBCQ - ≥98% , CAS No.150450-53-6

CAS: 150450-53-6 Cat. No.: M334160 Summenformel: C₁₆H₁₂ClN₃O₂ Molekulargewicht: 313.74

GRADE & PURITY ≥98%

Synonyms

NCGC00161596-01 | UPCMLD-DP008:002 | DTXSID60425013 | HMS1361J06 | CHEBI:93134 | AKOS005600215 | 4-((3,4-Methylenedioxybenzyl)amino)-6-chloroquinazoline | HMS1989J06 | BDBM50038991 | KBioGR_000184 | STL555823 | CNODHOSDWZLJGA-UHFFFAOYSA-N | N-(Benzo[d][1,

Storage

Lagerung bei 2-8°C

Shipped In

Nasses Eis

Übersicht

MBCQ ist ein selektiver Hemmstoff von PDE5A (cGMP-spezifische Phosphodiesterase, IC|50|=19 nM).

Specifications

Synonyme

NCGC00161596-01 | UPCMLD-DP008:002 | DTXSID60425013 | HMS1361J06 | CHEBI:93134 | AKOS005600215 | 4-((3,4-Methylenedioxybenzyl)amino)-6-chloroquinazoline | HMS1989J06 | BDBM50038991 | KBioGR_000184 | STL555823 | CNODHOSDWZLJGA-UHFFFAOYSA-N | N-(Benzo[d][1,

Spezifikationen & Reinheit

≥98%

Storage

Lagerung bei 2-8°C

Verschickt in

Nasses Eis

Aktionsart

INHIBITOR

Reinheit

≥98%

Produkteigenschaften

• pKa: pKa: 5.92 (Predicted)

Namen und Kennungen

• Pubchem Sid: 504764301
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764301
• Kanonisches Lächeln: C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)Cl
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine
• InChIKey: CNODHOSDWZLJGA-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClN3O2/c17-11-2-3-13-12(6-11)16(20-8-19-13)18-7-10-1-4-14-15(5-10)22-9-21-14/h1-6,8H,7,9H2,(H,18,19,20)
• Isomere SMILES: C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)Cl
• WGK Deutschland: 3
• Molekulargewicht: 313.74
• Reaxy-Rn: 7042715
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7042715&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazanaphthalenes
      • Subclass Benzodiazines
        • Ebene5 Quinazolines
          • Ebene6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Benzodioxoles Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Benzodioxole - Aminopyrimidine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Secondary amine - Acetal - Azacycle - Oxacycle - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

PDE5A Tclin cGMP-specific 3',5'-cyclic phosphodiesterase (1 Activities)

Discover Target: PDE5A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

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

PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

Discover Target: PDE3A

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

PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

Discover Target: PDE4A

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

Zugehörige Ziele (nicht menschlich)

PDE2A Phosphodiesterase 2A (77 Activities)

Discover Target: PDE2A

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

Sus scrofa (849 Activities)

Explore this target

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO (5 mg/ml clear solution).
• Brechungsindex: n20D1.73 (Predicted)
• Siedepunkt (°C): 500.81° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): 199-200° C
• Molekulargewicht: 313.740 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 313.062 Da
• Monoisotopic Mass: 313.062 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 386.000
• 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

Häufig gestellte Fragen

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 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 150450-53-6, the molecular formula is C16H12ClN3O2, and the molecular weight is 313.74 g/mol. InChIKey CNODHOSDWZLJGA-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.