DMP 777 - ≥99% , CAS No.157341-41-8

CAS: 157341-41-8 Cat. No.: D649587 Summenformel: C₃₁H₄₀N₄O₆ Molekulargewicht: 564.69 PubChem CID: 177992

GRADE & PURITY ≥99%

Synonyms

(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide | 1-Azetidinecarboxamide, N-(1-(1,3-benzodioxol-5-yl)butyl)-3,3-diethyl-2-(4-((4-methyl-1-piperazinyl)carbonyl)phenoxy)-4-oxo

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

DMP 777 is a potent, selective, and orally active human leukocyte elastase (HLE) inhibitor.

In Vivo

DMP-777-treated rats show a marked decrease in H/K-ATPase staining parietal cells. DMP-777-induced loss of parietal cells is significantly ameliorated with coadministration of omeprazole. DMP-777-treated animals demonstrates marked foveolar hyperplasia in the fundus with prominent expansion of diastase-resistant, PAS-positive surface mucous cells. When DMP-777 is coadministered\nwith omprazole, there is a significant decrease in BrdUpositive S-phase cells compared with rats thatreceive DMP-777 alone . After oral dosing of monkeys at 40 mg/kg with DMP-777 the only stereoisomer detected in the post-dose plasma samples is the starting material DMP-777, and no inversion of the configuration at positions 'a' and 'b' of DMP-777 has occurred in vivo. Mist1-/- mice treated with DMP-777 show fewer chief cell to SPEM transitions. Mist1-/- mice treated with L635 demonstrates significantly fewer proliferative SPEM cells compared to control mice. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Human leukocyte elastase (HLE)

Specifications

Synonyme

(2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide | 1-Azetidinecarboxamide, N-(1-(1,3-benzodioxol-5-yl)butyl)-3,3-diethyl-2-(4-((4-methyl-1-piperazinyl)carbonyl)phenoxy)-4-oxo

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

DMP 777 is a potent, selective, and orally active human leukocyte elastase (HLE) inhibitor.

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

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

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: CCCC(C1=CC2=C(C=C1)OCO2)NC(=O)N3C(C(C3=O)(CC)CC)OC4=CC=C(C=C4)C(=O)N5CCN(CC5)C
• IUPAC Name: (2S)-N-[(1R)-1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
• InChIKey: ZSDCIRYNTCVTMF-GIGWZHCTSA-N
• INCHI: 1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
• Isomere SMILES: CCC[C@H](C1=CC2=C(C=C1)OCO2)NC(=O)N3[C@H](C(C3=O)(CC)CC)OC4=CC=C(C=C4)C(=O)N5CCN(CC5)C
• PubChem CID: 177992
• Molekulargewicht: 564.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Monobactams
• Alternative Parents: Benzodioxoles Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives N-methylpiperazines N-acyl ureas Tertiary carboxylic acid amides Dicarboximides Trialkylamines Amino acids and derivatives Azetidines Oxacyclic compounds Acetals Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Monobactam - Benzamide - Benzodioxole - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - N-acyl urea - Ureide - N-methylpiperazine - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Dicarboximide - Tertiary amine - Amino acid or derivatives - Urea - Tertiary aliphatic amine - Carbonic acid derivative - Azetidine - Carboxamide group - Oxacycle - Acetal - Azacycle - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another ring.
• 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)

ELANE Tclin Neutrophil elastase (3 Activities)

Discover Target: ELANE

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

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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

ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

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

CTSG Tchem Cathepsin G (2304 Activities)

Discover Target: CTSG

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

Zugehörige Ziele (nicht menschlich)

Alpha-chymotrypsin (819 Activities)

Explore this target

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 38.33 mg/mL (67.88 mM; Need ultrasonic)
• Molekulargewicht: 564.700 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 564.295 Da
• Monoisotopic Mass: 564.295 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 928.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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