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 Summenformel: C₂₂H₂₈N₆O₃S · CH₃SO₃H Molekulargewicht: 552.67 EG-Nummer: 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

Synonyme

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 |

Spezifikationen & Reinheit

10mM in DMSO

Biochemische und physiologische Mechanismen

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

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Human immunodeficiency virus type 1 reverse transcriptase inhibitor

Namen und Kennungen

Pubchem Sid

528771152

Kanonisches Lächeln

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)

Isomere 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 Deutschland

2

Molekulargewicht

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
    • Klasse Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

CEM-SS (2428 Activities)

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MT4 (17854 Activities)

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Zugehörige Ziele (nicht menschlich)

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

Discover Target: pol

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Cruzipain (33337 Activities)

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Rattus norvegicus (775804 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Human immunodeficiency virus 2 (5592 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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SARS-CoV-2 (38078 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 41.45, Max Conc. mM: 75
• Empfindlichkeit: sensitive to humidity
• Flammpunkt (°F): 35.6 °F
• Flammpunkt (°C): 2 °C
• Molekulargewicht: 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

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