Metesind , CAS No.138384-68-6

CAS: 138384-68-6 Cat. No.: M668798 Fórmula: C₂₃H₂₄N₄O₃S Peso molecular: 436.5 PubChem CID: 3047716

Synonyms

METESIND|Metesind [INN]|AG-331|N6-methyl-N6-(4-(morpholinosulfonyl)benzyl)benzo[cd]indole-2,6-diamine|METESIND [WHO-DD]|4-((4-(((2-AMINOBENZ(CD)INDOL-6-YL)METHYLAMINO)METHYL)PHENYL)SULFONYL)MORPHOLINE|6-N-methyl-6-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[cd]indole-2,6-diamine|N*6*-Methyl-N*6*-[4-(morpholine-4-sulfonyl)-benzyl]-benzo[cd]indole-2,6-diamine|(2-Imino-1-methyl-1,2-dihydro-benzo[cd]indol-6-yl)-methyl-[4-(morpholine-4-sulfonyl)-benzyl]-amine; 0.5C6H6|2-Imino-N-methyl-N-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-1,2-dihydrobenzo[cd]indol-6-amine

Storage

Room temperature

Especificaciones

Sinónimos

METESIND | Metesind [INN] | AG-331 | N6-methyl-N6-(4-(morpholinosulfonyl)benzyl)benzo[cd]indole-2,6-diamine | METESIND [WHO-DD] | 4-((4-(((2-AMINOBENZ(CD)INDOL-6-YL)METHYLAMINO)METHYL)PHENYL)SULFONYL)MORPHOLINE | 6-N-methyl-6-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[cd]indole-2,6-diamine | N*6*-Methyl-N*6*-[4-(morpholine-4-sulfonyl Show more

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

2.2

Nombres e identificadores

Sonrisas canónicas

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)

Isómeros SMILES

CN(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)C3=C4C=CC=C5C4=C(C=C3)N=C5N

PubChem CID

3047716

Peso molecular

436.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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)

Discover Target: TYMS

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

CCRF-CEM (65223 Activities)

Explore this target

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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

Preguntas frecuentes

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.