Datelliptium , CAS No.81531-57-9

CAS: 81531-57-9 Cat. No.: D667960 分子式: C₂₃H₂₈N₃O⁺ 分子量: 362.5

Synonyms

Detalliptinium|DATELLIPTIUM|Datelliptium ion|Datelliptium cation|SR 95156B|Diethylaminoethyl-2-oh-9-ellipticinium|2-Diethylaminoethyl-9-hydroxyellipticinium|6H-Pyrido(4,3-b)carbazolium, 2-(2-(diethylamino)ethyl)-9-hydroxy-5,11-dimethyl-|2-(2-(DIETHYLAMINO)ETHYL)-9-HYDROXY-5,11-DIMETHYL-6H-PYRIDO(4,3-B)CARBAZOLIUM|2-(2-Diethylamino-ethyl)-9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium|2-[2-(diethylamino)ethyl]-9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium|6H-Pyrido(4,3-b)carbazolium, 2-(2-(diethylamino)ethyl)-5,11-dimethyl-9-hydroxy-

Storage

Room temperature

仕様

同義語

Detalliptinium | DATELLIPTIUM | Datelliptium ion | Datelliptium cation | SR 95156B | Diethylaminoethyl-2-oh-9-ellipticinium | 2-Diethylaminoethyl-9-hydroxyellipticinium | 6H-Pyrido(4,3-b)carbazolium, 2-(2-(diethylamino)ethyl)-9-hydroxy-5,11-dimethyl- | 2-(2-(DIETHYLAMINO)ETHYL)-9-HYDROXY-5,11-DIMETHYL-6H-PYRIDO(4,3-B)CARBAZOLIUM | 2-(2-Di もっと見る

保管条件

Room temperature

製品の性質

ALogP

5.3

名前と識別子

カノニカル・スマイル

CCN(CC)CC[N+]1=CC2=C(C3=C(C(=C2C=C1)C)NC4=C3C=C(C=C4)O)C

IUPAC Name

2-[2-(diethylamino)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol

InChIKey

NGOHTJBYABHJKF-UHFFFAOYSA-O

INCHI

1S/C23H27N3O/c1-5-25(6-2)11-12-26-10-9-18-16(4)23-22(15(3)20(18)14-26)19-13-17(27)7-8-21(19)24-23/h7-10,13-14,27H,5-6,11-12H2,1-4H3/p+1

異性体SMILES

CCN(CC)CC[N+]1=CC2=C(C3=C(C(=C2C=C1)C)NC4=C3C=C(C=C4)O)C

分子量

362.5

Reaxy-Rn

6940251

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6940251&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Isoquinolines and derivatives Hydroxyindoles Indoles 1-hydroxy-2-unsubstituted benzenoids Pyridinium derivatives Pyrroles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Isoquinoline - Hydroxyindole - Indole - 1-hydroxy-2-unsubstituted benzenoid - Pyridine - Benzenoid - Pyridinium - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene 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

関連ターゲット（人間）

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Discover Target: KIT

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

KIT Tclin Stem cell growth factor receptor (10667 Activities)

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作用メカニズム

化学的性質と物理的性質

• 分子量: 362.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 362.223 Da
• Monoisotopic Mass: 362.223 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 1
• Complexity: 496.000
• 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