UCL1684 - Moligand™ , Inhibitor of K Ca2.1;Channel blocker of K Ca2.2;Inhibitor of K Ca2.2;Channel blocker of K Ca2.3;Inhibitor of K Ca2.3, CAS No.201147-18-4, Inhibitor of K Ca2.1;Channel blocker of K Ca2.2;Inhibitor of K Ca2.2;Channel blocker of K Ca2.3;Inhibitor of K Ca2.3

CAS: 201147-18-4 Cat. No.: U614616 PubChem CID: 656733

GRADE & PURITY Moligand™

Synonyms

UCL-1684

Storage

Room temperature

Specifications

Synonyms

UCL-1684

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

CHANNEL BLOCKER, INHIBITOR

Mechanism of action

Inhibitor of K Ca2.1;Channel blocker of K Ca2.2;Inhibitor of K Ca2.2;Channel blocker of K Ca2.3;Inhibitor of K Ca2.3

Names and Identifiers

• Canonical Smiles: c1cc2cc(c1)C[n+]1ccc(c3c1cccc3)NCc1ccc(CNc3cc[n+](C2)c2ccccc32)cc1
• IUPAC Name: 1$l^{5},9$l^{5},17,24-tetraazaheptacyclo[23.6.2.2^{9,16}.2^{19,22}.1^{3,7}.0^{10,15}.0^{26,31}]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene-1,9-bis(ylium)
• InChIKey: HZWVJPDDZQOYGA-UHFFFAOYSA-P
• INCHI: 1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/p+2
• Isomeric SMILES: C1C2=CC=C(CNC3=CC=[N+](CC4=CC=CC(=C4)C[N+]5=CC=C(N1)C6=CC=CC=C65)C7=CC=CC=C37)C=C2
• PubChem CID: 656733

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Secondary alkylarylamines Aralkylamines Pyridinium derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Secondary aliphatic/aromatic amine - Aralkylamine - Pyridine - Pyridinium - Benzenoid - Heteroaromatic compound - Secondary amine - Azacycle - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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)

KCNN1 Tchem Small conductance calcium-activated potassium channel protein 1 (1 Activities)

Discover Target: KCNN1

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

KCNN3 Tchem Small conductance calcium-activated potassium channel protein 3 (1 Activities)

Discover Target: KCNN3

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

KCNN2 Tchem Small conductance calcium-activated potassium channel protein 2 (2 Activities)

Discover Target: KCNN2

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

Chemical and Physical Properties

• Molecular Weight: 494.600 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 494.247 Da
• Monoisotopic Mass: 494.247 Da
• Topological Polar Surface Area: 31.800 Ų
• Heavy Atom Count: 38
• Formal Charge: 2
• Complexity: 689.000
• 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