Delavirdine Mesylate - 10mM in DMSO , Human immunodeficiency virus type 1 reverse transcriptase inhibitor, CAS No.147221-93-0, Human immunodeficiency virus type 1 reverse transcriptase inhibitor

CAS: 147221-93-0 Cat. No.: D580367 Peso molecular: 552.67 Número EC: 692-682-7

GRADE & PURITY 10mM in DMSO

Synonyms

1-[3-[(1-Methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-piperazine monomethanesulfonate | Delavirdine (mesylate) | DELAVIRDINE MESYLATE | Delavirdine mesylate (USAN) | DELAVIRDINE MESYLATE [HSDB] | DTXSID701017136 |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

1-[3-[(1-Methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-piperazine monomethanesulfonate | Delavirdine (mesylate) | DELAVIRDINE MESYLATE | Delavirdine mesylate (USAN) | DELAVIRDINE MESYLATE [HSDB] | DTXSID701017136 |

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Non-nucleoside reverse transcriptase inhibitor (NNRTI). Selectively inhibits HIV-1 reverse transcriptase (RNA-dependent DNA polymerase) over other cellular polymerases (IC50values are 0.26, 440 and >550μM for HIV-1 reverse transcriptase, DNA polymeraseαan

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Mecanismo de acción

Human immunodeficiency virus type 1 reverse transcriptase inhibitor

Nombres e identificadores

• Sonrisas canónicas: CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C.CS(=O)(=O)O
• IUPAC Name: methanesulfonic acid;N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
• InChIKey: MEPNHSOMXMALDZ-UHFFFAOYSA-N
• INCHI: 1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)
• Isómeros SMILES: CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C.CS(=O)(=O)O
• WGK Alemania: 2
• Peso molecular: 552.67
• Reaxy-Rn: 7617470
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7617470&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: Pyridinylpiperazines
• Alternative Parents: Indolecarboxamides and derivatives N-arylpiperazines Sulfanilides Indoles 2-heteroaryl carboxamides Pyrrole carboxamides Dialkylarylamines Aminopyridines and derivatives Secondary alkylarylamines Substituted pyrroles Imidolactams Organosulfonamides Organic sulfonamides Alkanesulfonic acids Heteroaromatic compounds Organosulfonic acids Aminosulfonyl compounds Methanesulfonates Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds Organic oxides
• Molecular Framework: Not available
• Substituents: Indolecarboxamide derivative - Indolecarboxylic acid derivative - Pyridinylpiperazine - N-arylpiperazine - Sulfanilide - Indole - Indole or derivatives - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Dialkylarylamine - Pyrrole-2-carboxylic acid or derivatives - Aminopyridine - Secondary aliphatic/aromatic amine - Pyridine - Imidolactam - Benzenoid - Substituted pyrrole - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Alkanesulfonic acid - Aminosulfonyl compound - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Methanesulfonate - Carboxamide group - Amino acid or derivatives - Secondary amine - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• External Descriptors: methanesulfonate salt

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)

CEM-SS (2428 Activities)

Explore this target

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

MT4 (17854 Activities)

Explore this target

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

Objetivos asociados (no humanos)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

Discover Target: pol

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

Cruzipain (33337 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

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

Human immunodeficiency virus 2 (5592 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 41.45, Max Conc. mM: 75
• Sensibilidad: sensitive to humidity
• Punto de inflamación (°F): 35.6 °F
• Punto de inflamación (°C): 2 °C
• Peso molecular: 552.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 552.182 Da
• Monoisotopic Mass: 552.182 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 842.000
• 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: 2

XLogP3