2-{3-[1-(7-{1,1-Dimethyl-1-[4-(4,5-dihydroisoxazol-3-yloxy)but-2-ynyl]ammonium}heptyl)-1,1-dimethylammonio]2,2-dimethylpropyl}benzo[de]isoquinoline-1,3-dione dibromide

ID: ALA3120178

Chembl Id: CHEMBL3120178

PubChem CID: 76325355

Max Phase: Preclinical

Molecular Formula: C33H46Br2N4O4

Molecular Weight: 562.76

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H46N4O4.2BrH/c1-36(2,23-10-11-25-40-30-19-26-41-34-30)21-8-6-5-7-9-22-37(3,4)24-14-20-35-32(38)28-17-12-15-27-16-13-18-29(31(27)28)33(35)39;;/h12-13,15-18H,5-9,14,19-26H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  SUCBAFTXAJADPO-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: 562.76

Molecular Weight (Monoisotopic): 562.3508

AlogP: 4.68

#Rotatable Bonds: 14

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: -3.89

CX LogD: -3.89

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.15

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