N1-(4-(4,5-dihydroisoxazol-3-yloxy)but-2-ynyl)-N6-(3-(1,3-dioxoisoindolin-2-yl)propyl)-N1,N1,N6,N6-tetramethylhexane-1,6-diaminium bromide

ID: ALA3121474

Chembl Id: CHEMBL3121474

PubChem CID: 60138185

Max Phase: Preclinical

Molecular Formula: C28H42Br2N4O4

Molecular Weight: 498.67

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]

Standard InChI:  InChI=1S/C28H42N4O4.2BrH/c1-31(2,20-11-12-22-35-26-16-23-36-29-26)18-9-5-6-10-19-32(3,4)21-13-17-30-27(33)24-14-7-8-15-25(24)28(30)34;;/h7-8,14-15H,5-6,9-10,13,16-23H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  SBONEZDXYPUBMG-UHFFFAOYSA-L

Associated Targets(Human)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GPM2 Muscarinic receptor 2 (115 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrne Acetylcholine receptor protein epsilon chain (41 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 498.67Molecular Weight (Monoisotopic): 498.3195AlogP: 3.14#Rotatable Bonds: 13
Polar Surface Area: 68.20Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.75CX LogP: -5.33CX LogD: -5.33
Aromatic Rings: 1Heavy Atoms: 36QED Weighted: 0.18Np Likeness Score: -0.23

References

1. Matera C, Flammini L, Quadri M, Vivo V, Ballabeni V, Holzgrabe U, Mohr K, De Amici M, Barocelli E, Bertoni S, Dallanoce C..  (2014)  Bis(ammonio)alkane-type agonists of muscarinic acetylcholine receptors: synthesis, in vitro functional characterization, and in vivo evaluation of their analgesic activity.,  75  [PMID:24534538] [10.1016/j.ejmech.2014.01.032]
2. Schmitz J, van der Mey D, Bermudez M, Klöckner J, Schrage R, Kostenis E, Tränkle C, Wolber G, Mohr K, Holzgrabe U..  (2014)  Dualsteric muscarinic antagonists--orthosteric binding pose controls allosteric subtype selectivity.,  57  (15): [PMID:25051097] [10.1021/jm500790x]

Source