N1-(4-(4,5-dihydroisoxazol-3-yloxy)but-2-ynyl)-N8-(3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl)-N1,N1,N8,N8-tetramethyloctane-1,8-diaminium bromide

ID: ALA3121479

Chembl Id: CHEMBL3121479

PubChem CID: 60138187

Max Phase: Preclinical

Molecular Formula: C34H48Br2N4O4

Molecular Weight: 576.78

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H48N4O4.2BrH/c1-37(2,24-11-12-26-41-31-20-27-42-35-31)22-9-7-5-6-8-10-23-38(3,4)25-15-21-36-33(39)29-18-13-16-28-17-14-19-30(32(28)29)34(36)40;;/h13-14,16-19H,5-10,15,20-27H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  JUXPEUQOIOVJGS-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: 576.78

Molecular Weight (Monoisotopic): 576.3665

AlogP: 5.07

#Rotatable Bonds: 15

Polar Surface Area: 68.20

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.75

CX LogP: -3.45

CX LogD: -3.45

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: -0.20

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