PH-002 - ≥98% , CAS No.1311174-68-1

CAS: 1311174-68-1 Cat. No.: P412166 분자식: C₂₇H₃₃N₅O₄ 분자량: 491.58 PubChem CID: 71451956

등급 & 순도 ≥98%

Synonyms

tert-Butyl 4-(4-(2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamido)benzyl)piperazine-1-carboxylate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

사양

동의어

tert-Butyl 4-(4-(2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamido)benzyl)piperazine-1-carboxylate

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

PH-002 is an inhibitor of apolipoprotein (apo) E4 intramolecular domain interaction in neuronal cells. The interaction restores mitochondrial cytochrome c oxidase subunit 1 levels and rescues impairments of mitochondrial motility and neurite outgrowth.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

Pubchem Sid

528766634

정식 스마일

CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CC3=NN(C(=O)C4=CC=CC=C43)C

IUPAC Name

tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate

InChIKey

GSXXTLWPQMHHDJ-UHFFFAOYSA-N

INCHI

1S/C27H33N5O4/c1-27(2,3)36-26(35)32-15-13-31(14-16-32)18-19-9-11-20(12-10-19)28-24(33)17-23-21-7-5-6-8-22(21)25(34)30(4)29-23/h5-12H,13-18H2,1-4H3,(H,28,33)

이성체 SMILES

CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CC3=NN(C(=O)C4=CC=CC=C43)C

WGK 독일

3

PubChem CID

71451956

분자량

491.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Anilides Piperazine carboxylic acids Phenylmethylamines Benzylamines N-arylamides Aralkylamines Pyridazinones N-alkylpiperazines Carbamate esters Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Lactams Azacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Piperazine-1-carboxylic acid - Anilide - Benzylamine - Phenylmethylamine - N-arylamide - Pyridazinone - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyridazine - Benzenoid - Carbamic acid ester - Heteroaromatic compound - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Lactam - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 491.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 491.253 Da
• Monoisotopic Mass: 491.253 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 838.000
• 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