5-Methylurapidil - Moligand™ , Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor, CAS No.34661-85-3, Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor

CAS: 34661-85-3 Cat. No.: M346750 Peso molecular: 401.5

GRADE & PURITY Moligand™

Synonyms

5-METHYL-6((3-(4-(2-METHOXYPHENYL)-1-PIPERAZINYL)PROPYL)-AMINO)-1,3-DIMETHYLURACIL | SDCCGSBI-0051241.P002 | NCGC00016067-03 | Q27073993 | NCGC00094511-01 | LP01275 | CCG-205348 | HMS2232C19 | UNII-1HLS600135 | Urapidil, 5-Methyl- | 5-Methyl-6[[3-[4-(o-Me

Storage

Room temperature

Shipped In

Normal

Descripción general

Selective α1A-adrenoceptor antagonist that exhibits antihypertensive properties.

Specifications

Sinónimos

5-METHYL-6((3-(4-(2-METHOXYPHENYL)-1-PIPERAZINYL)PROPYL)-AMINO)-1, 3-DIMETHYLURACIL | SDCCGSBI-0051241.P002 | NCGC00016067-03 | Q27073993 | NCGC00094511-01 | LP01275 | CCG-205348 | HMS2232C19 | UNII-1HLS600135 | Urapidil, 5-Methyl- | 5-Methyl-6[[3-[4-(o-Me

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor

Nombres e identificadores

• Sonrisas canónicas: CC1=C(N(C(=O)N(C1=O)C)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC
• IUPAC Name: 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3,5-trimethylpyrimidine-2,4-dione
• InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
• INCHI: 1S/C21H31N5O3/c1-16-19(23(2)21(28)24(3)20(16)27)22-10-7-11-25-12-14-26(15-13-25)17-8-5-6-9-18(17)29-4/h5-6,8-9,22H,7,10-15H2,1-4H3
• Isómeros SMILES: CC1=C(N(C(=O)N(C1=O)C)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC
• WGK Alemania: 3
• Peso molecular: 401.5
• Reaxy-Rn: 727486
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=727486&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminophenyl ethers Methoxyanilines Anisoles Dialkylarylamines Methoxybenzenes Phenoxy compounds N-alkylpiperazines Aminopyrimidines and derivatives Alkyl aryl ethers Pyrimidones Secondary alkylarylamines Hydropyrimidines Heteroaromatic compounds Vinylogous amides Trialkylamines Ureas Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Methoxyaniline - Tertiary aliphatic/aromatic amine - Phenoxy compound - Anisole - Dialkylarylamine - Aniline or substituted anilines - Phenol ether - Methoxybenzene - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Pyrimidone - Aminopyrimidine - N-alkylpiperazine - Pyrimidine - Monocyclic benzene moiety - Benzenoid - Hydropyrimidine - Vinylogous amide - Heteroaromatic compound - Lactam - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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

Objetivos asociados (humanos)

ADRA1B Tclin Alpha-1B adrenergic receptor (2 Activities)

Discover Target: ADRA1B

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

ADRA1D Tclin Alpha-1D adrenergic receptor (2 Activities)

Discover Target: ADRA1D

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

ADRA1A Tclin Alpha-1A adrenergic receptor (3 Activities)

Discover Target: ADRA1A

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

Discover Target: ADRA1D

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

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

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

ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

Discover Target: ADRA1B

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

ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

Discover Target: ADRA2B

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

ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

HepG2 (196354 Activities)

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

HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

Discover Target: HIF1A

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

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

pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

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

nfo Endonuclease 4 (425 Activities)

Discover Target: nfo

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

Adra1b Adrenergic receptor alpha-1 (5652 Activities)

Discover Target: Adra1b

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water: 0.4 mg/mL: 0.1 M HCl: 3.8 mg/mL
• Peso molecular: 401.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 401.243 Da
• Monoisotopic Mass: 401.243 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 630.000
• 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