Metesind , CAS No.138384-68-6

CAS: 138384-68-6 Cat. No.: M668798 分子式: C₂₃H₂₄N₄O₃S 分子量: 436.5 PubChem CID: 3047716

Synonyms

METESIND | Metesind [INN] | UNII-2027T69J24 | 2027T69J24 | AG-331 | N6-methyl-N6-(4-(morpholinosulfonyl)benzyl)benzo[cd]indole-2,6-diamine | METESIND [WHO-DD] | DTXSID90930100 | BDBM50005210 | AKOS040748907 | Q27253390 | 4-((4-(((2-AMINOBENZ(CD)INDOL-6-YL

Storage

Room temperature

Specifications

同義語

METESIND | Metesind [INN] | UNII-2027T69J24 | 2027T69J24 | AG-331 | N6-methyl-N6-(4-(morpholinosulfonyl)benzyl)benzo[cd]indole-2,6-diamine | METESIND [WHO-DD] | DTXSID90930100 | BDBM50005210 | AKOS040748907 | Q27253390 | 4-((4-(((2-AMINOBENZ(CD)INDOL-6-YL

保管条件

Room temperature

製品の性質

• ALogP: 2.2

名前と識別子

• カノニカル・スマイル: CN(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)C3=C4C=CC=C5C4=C(C=C3)N=C5N
• IUPAC Name: 6-N-methyl-6-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[cd]indole-2,6-diamine
• InChIKey: CVEGTZWWWRJCFK-UHFFFAOYSA-N
• INCHI: 1S/C23H24N4O3S/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(24)25-20)15-16-5-7-17(8-6-16)31(28,29)27-11-13-30-14-12-27/h2-10H,11-15H2,1H3,(H2,24,25)
• 異性体SMILES: CN(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)C3=C4C=CC=C5C4=C(C=C3)N=C5N
• PubChem CID: 3047716
• 分子量: 436.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Indoles and derivatives Isoindoles and derivatives Phenylmethylamines Benzylamines Dialkylarylamines Aralkylamines Organosulfonamides Imidolactams Morpholines Sulfonyls Dialkyl ethers Carboxamidines Oxacyclic compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Naphthalene - Benzenesulfonyl group - Indole or derivatives - Isoindole or derivatives - Benzylamine - Dialkylarylamine - Phenylmethylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Morpholine - Imidolactam - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary amine - Amidine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid amidine - Dialkyl ether - Organoheterocyclic compound - Azacycle - Oxacycle - Ether - Organosulfur compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

関連ターゲット（人間）

TYMS Tclin Thymidylate synthase (2 Activities)

Discover Target: TYMS

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

TYMS Tclin Thymidylate synthase (1651 Activities)

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

CCRF-CEM (65223 Activities)

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

関連ターゲット（非人間）

pol Human immunodeficiency virus type 1 protease (9113 Activities)

Discover Target: pol

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

L1210 (27553 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 436.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 436.157 Da
• Monoisotopic Mass: 436.157 Da
• Topological Polar Surface Area: 96.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 768.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 138384-68-6, the molecular formula is C23H24N4O3S, and the molecular weight is 436.5 g/mol. InChIKey CVEGTZWWWRJCFK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.