WIN 51,708 - Moligand™ , Allosteric modulator of M 1 receptor;Allosteric modulator of M 2 receptor;Allosteric modulator of M 3 receptor;Allosteric modulator of M 4 receptor, CAS No.W614844, Allosteric modulator of M 1 receptor;Allosteric modulator of M 2 receptor;Allosteric modulator of M 3 receptor;Allosteric modulator of M 4 receptor

CAS: W614844 Cat. No.: W614844 PubChem CID: 9803245

GRADE & PURITY Moligand™

Synonyms

GTPL339 | NCGC00485262-01 | WIN 51,708 | (3S,4S,7S,8R,11S,12R,15S)-8-Ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),17,19,21,23,25-hexaen-8-ol | AKOS040749792 | Q27089224 | WIN51,708 | (1R,3AS,3bR,5aS

Storage

Room temperature

Specifications

Sinonimi

GTPL339 | NCGC00485262-01 | WIN 51,708 | (3S,4S,7S,8R,11S,12R,15S)-8-Ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),17,19,21,23,25-hexaen-8-ol | AKOS040749792 | Q27089224 | WIN51,708 | (1R,3AS,3bR,5aS

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

ALLOSTERIC MODULATOR

Meccanismo d'azione

Allosteric modulator of M 1 receptor;Allosteric modulator of M 2 receptor;Allosteric modulator of M 3 receptor;Allosteric modulator of M 4 receptor

Nomi e identificatori

• Sorrisi canonici: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1cn3c(nc1C2)nc1c3cccc1
• IUPAC Name: (3S,4S,7S,8R,11S,12R,15S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.0^{3,15}.0^{4,12}.0^{7,11}.0^{19,27}.0^{21,26}]octacosa-1(28),17,19,21,23,25-hexaen-8-ol
• InChIKey: AIIXYCDTEGICEE-HZVAOYAWSA-N
• INCHI: 1S/C29H33N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,17,19-22,33H,9-16H2,2-3H3/t19-,20+,21-,22-,27-,28-,29-/m0/s1
• Isomeri SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@H]4[C@@]3(CC5=CN6C7=CC=CC=C7N=C6N=C5C4)C
• PubChem CID: 9803245

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Estrane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrane steroids
• Alternative Parents: 17-hydroxysteroids Quinazolines Benzimidazoles Imidazo[1,2-a]pyrimidines N-substituted imidazoles Ynones Benzenoids Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Tertiary alcohols Cyclic alcohols and derivatives Acetylides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Estrane-skeleton - Hydroxysteroid - 17-hydroxysteroid - Diazanaphthalene - Quinazoline - Benzimidazole - Imidazo[1,2-a]pyrimidine - N-substituted imidazole - Pyrimidine - Ynone - Benzenoid - Azole - Cyclic alcohol - Imidazole - Heteroaromatic compound - Tertiary alcohol - Acetylide - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
• 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

Obiettivi associati (umani)

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (1 Activities)

Discover Target: CHRM3

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

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (1 Activities)

Discover Target: CHRM4

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (1 Activities)

Discover Target: CHRM2

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (1 Activities)

Discover Target: CHRM1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 439.600 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 439.262 Da
• Monoisotopic Mass: 439.262 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 866.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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