LB-100 - Moligand™ , Serine/threonine-protein phosphatase 5 inhibitor, CAS No.1632032-53-1, Serine/threonine-protein phosphatase 5 inhibitor

CAS: 1632032-53-1 Cat. No.: L611462 Molecular Weight: 268.31 EC Number: 849-483-7

GRADE & PURITY Moligand™

Synonyms

Q27895894 | LB 100 | (1r,4s)-lb-100 | 7-Oxabicyclo(2.2.1)heptane-2-carboxylic acid, 3-((4-methyl-1-piperazinyl)carbonyl)-, (1R,4S)-rel- | SCHEMBL9880148 | LB100 | LB-100 | UNII-0C1JUU9S0L | 3-((4-Methylpiperazin-1-yl)carbonyl)-7-oxabicyclo(2.2.1)heptane-2

Storage

Room temperature

Specifications

Synonyms

Q27895894 | LB 100 | (1r, 4s)-lb-100 | 7-Oxabicyclo(2.2.1)heptane-2-carboxylic acid, 3-((4-methyl-1-piperazinyl)carbonyl)-, (1R, 4S)-rel- | SCHEMBL9880148 | LB100 | LB-100 | UNII-0C1JUU9S0L | 3-((4-Methylpiperazin-1-yl)carbonyl)-7-oxabicyclo(2.2.1)heptane-2

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Serine/threonine-protein phosphatase 5 inhibitor

Product Properties

• ALogP: -3

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3
• IUPAC Name: (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• InChIKey: JUQMLSGOTNKJKI-IZUQBHJASA-N
• INCHI: 1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10?,11?/m0/s1
• Isomeric SMILES: CN1CCN(CC1)C(=O)C2[C@@H]3CC[C@H](C2C(=O)O)O3
• Molecular Weight: 268.31
• Reaxy-Rn: 18935366
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18935366&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 N-alkylpiperazines
          • Level6 N-methylpiperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: N-alkylpiperazines
• Direct Parent: N-methylpiperazines
• Alternative Parents: Tertiary carboxylic acid amides Quaternary ammonium salts Oxolanes Trialkylamines Amino acids Carboxylic acid salts Oxacyclic compounds Azacyclic compounds Carboxylic acids Dialkyl ethers Monocarboxylic acids and derivatives Organic zwitterions Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: N-methylpiperazine - Oxolane - Quaternary ammonium salt - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid salt - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic salt - Organic zwitterion - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 268.310 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 268.142 Da
• Monoisotopic Mass: 268.142 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 392.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1