N1-(4-(4,5-dihydroisoxazol-3-yloxy)but-2-ynyl)-N6-(3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl)-N1,N1,N6,N6-tetramethylhexane-1,6-diaminium bromide

ID: ALA3121478

Chembl Id: CHEMBL3121478

PubChem CID: 60138191

Max Phase: Preclinical

Molecular Formula: C32H44Br2N4O4

Molecular Weight: 548.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]

Standard InChI:  InChI=1S/C32H44N4O4.2BrH/c1-35(2,22-9-10-24-39-29-18-25-40-33-29)20-7-5-6-8-21-36(3,4)23-13-19-34-31(37)27-16-11-14-26-15-12-17-28(30(26)27)32(34)38;;/h11-12,14-17H,5-8,13,18-25H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  YQULAJNZLPNTOC-UHFFFAOYSA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 548.73

Molecular Weight (Monoisotopic): 548.3352

AlogP: 4.29

#Rotatable Bonds: 13

Polar Surface Area: 68.20

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.75

CX LogP: -4.34

CX LogD: -4.34

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: -0.21

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]

Source

Source(1):

• Scientific Literature