Datelliptium , CAS No.81531-57-9

CAS: 81531-57-9 Cat. No.: D667960 분자식: C₂₃H₂₈N₃O⁺ 분자량: 362.5

Synonyms

Detalliptinium | DATELLIPTIUM | Datelliptium ion | Datelliptium cation | L374Y6WE0D | SR 95156B | UNII-L374Y6WE0D | Diethylaminoethyl-2-oh-9-ellipticinium | NCI60_002685 | 2-Diethylaminoethyl-9-hydroxyellipticinium | Neuro_000158 | DTXSID90869441 | BDBM50

Storage

Room temperature

Specifications

동의어

Detalliptinium | DATELLIPTIUM | Datelliptium ion | Datelliptium cation | L374Y6WE0D | SR 95156B | UNII-L374Y6WE0D | Diethylaminoethyl-2-oh-9-ellipticinium | NCI60_002685 | 2-Diethylaminoethyl-9-hydroxyellipticinium | Neuro_000158 | DTXSID90869441 | BDBM50

보관 조건

Room temperature

제품 특성

• ALogP: 5.3

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: CCN(CC)CC[N+]1=CC2=C(C3=C(C(=C2C=C1)C)NC4=C3C=C(C=C4)O)C
• 분자량: 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
    • 분류 Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

KIT Tclin Mast/stem cell growth factor receptor Kit (2 Activities)

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)

Discover Target: KIT

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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