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1159097-48-9

(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedione benzenesulfonic acid is a complex organic molecule with a piperazinedione core and various substituted groups, including indenyl, pyridinyl, morpholinyl, and methylpropyl. It is a salt formed with the benzenesulfonic acid molecule as the counterion. (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedione benzenesulfonic acid's intricate structure and functional groups may endow it with potential pharmaceutical properties, allowing it to interact with biological systems in multiple ways.

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  • (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedione benzenesulfonic acid

    Cas No: 1159097-48-9

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  • 1159097-48-9 Structure

  • Basic information

    1. Product Name: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedione benzenesulfonic acid
    2. Synonyms: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedione benzenesulfonic acid;Epelsiban besylate
    3. CAS NO:1159097-48-9
    4. Molecular Formula: C6H6O3S*C30H38N4O4
    5. Molecular Weight: 676.82216
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 1159097-48-9.mol

  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: N/A
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: N/A
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. CAS DataBase Reference: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedione benzenesulfonic acid(CAS DataBase Reference)
    10. NIST Chemistry Reference: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedione benzenesulfonic acid(1159097-48-9)
    11. EPA Substance Registry System: (3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedione benzenesulfonic acid(1159097-48-9)

  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 1159097-48-9(Hazardous Substances Data)

1159097-48-9 Usage

Uses

Used in Pharmaceutical Industry:
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1S)-1-methylpropyl]-2,5-piperazinedione benzenesulfonic acid is used as a potential pharmaceutical agent for its complex structure and functional groups that may interact with biological systems, offering a range of therapeutic applications.

Check Digit Verification of cas no

The CAS Registry Mumber 1159097-48-9 includes 10 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 7 digits, 1,1,5,9,0,9 and 7 respectively; the second part has 2 digits, 4 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 1159097-48:
(9*1)+(8*1)+(7*5)+(6*9)+(5*0)+(4*9)+(3*7)+(2*4)+(1*8)=179
179 % 10 = 9
So 1159097-48-9 is a valid CAS Registry Number.

1159097-48-9Downstream Products

1159097-48-9Relevant articles and documents

Pyridyl-2,5-diketopiperazines as potent, selective, and orally bioavailable oxytocin antagonists: Synthesis, pharmacokinetics, and in vivo potency

Borthwick, Alan D.,Liddle, John,Davies, Dave E.,Exall, Anne M.,Hamlett, Christopher,Hickey, Deirdre M.,Mason, Andrew M.,Smith, Ian E. D.,Nerozzi, Fabrizio,Peace, Simon,Pollard, Derek,Sollis, Steve L.,Allen, Michael J.,Woollard, Patrick M.,Pullen, Mark A.,Westfall, Timothy D.,Stanislaus, Dinesh J.

, p. 783 - 796 (2012/03/11)

A six-stage stereoselective synthesis of indanyl-7-(3′-pyridyl)-(3R, 6R,7R)-2,5-diketopiperazines oxytocin antagonists from indene is described. SAR studies involving mono- and disubstitution in the 3′-pyridyl ring and variation of the 3-isobutyl group gave potent compounds (pKi > 9.0) with good aqueous solubility. Evaluation of the pharmacokinetic profile in the rat, dog, and cynomolgus monkey of those derivatives with low cynomolgus monkey and human intrinsic clearance gave 2′,6′-dimethyl-3′- pyridyl R-sec-butyl morpholine amide Epelsiban (69), a highly potent oxytocin antagonist (pKi = 9.9) with >31000-fold selectivity over all three human vasopressin receptors hV1aR, hV2R, and hV1bR, with no significant P450 inhibition. Epelsiban has low levels of intrinsic clearance against the microsomes of four species, good bioavailability (55%) and comparable potency to atosiban in the rat, but is 100-fold more potent than the latter in vitro and was negative in the genotoxicity screens with a satisfactory oral safety profile in female rats.

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