Terikalant , CAS No.132338-79-5

CAS: 132338-79-5 Cat. No.: T667936 Molecular Weight: 381.5

Synonyms

Terikalant | Terikalant [INN] | RP-58866 | G8ZMP77RGJ | 1-[2-[(4S)-3,4-dihydro-2H-chromen-4-yl]ethyl]-4-(3,4-dimethoxyphenyl)piperidine | Terikalant (INN) | Terikalantum | Terikalantum [INN-Latin] | UNII-G8ZMP77RGJ | RP62719 | DTXSID70923752 | CHEBI:17784

Storage

Room temperature

Specifications

Synonyms

Terikalant | Terikalant [INN] | RP-58866 | G8ZMP77RGJ | 1-[2-[(4S)-3, 4-dihydro-2H-chromen-4-yl]ethyl]-4-(3, 4-dimethoxyphenyl)piperidine | Terikalant (INN) | Terikalantum | Terikalantum [INN-Latin] | UNII-G8ZMP77RGJ | RP62719 | DTXSID70923752 | CHEBI:17784

Storage

Room temperature

Product Properties

• ALogP: 4.7

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2CCN(CC2)CCC3CCOC4=CC=CC=C34)OC
• IUPAC Name: 1-[2-[(4S)-3,4-dihydro-2H-chromen-4-yl]ethyl]-4-(3,4-dimethoxyphenyl)piperidine
• InChIKey: UIZPEXQHMIZQPQ-IBGZPJMESA-N
• INCHI: 1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3/t19-/m0/s1
• Isomeric SMILES: COC1=C(C=C(C=C1)C2CCN(CC2)CC[C@H]3CCOC4=CC=CC=C34)OC
• Molecular Weight: 381.5
• Reaxy-Rn: 8648111
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8648111&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Dimethoxybenzenes 1-benzopyrans Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Chromane - Benzopyran - 1-benzopyran - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Oxacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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(Human)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (4 Activities)

Discover Target: KCNH2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 381.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 381.23 Da
• Monoisotopic Mass: 381.23 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 465.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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