4,4'-Diallylcaracurinium V Dibromide

ID: ALA607178

Chembl Id: CHEMBL607178

PubChem CID: 46878253

Max Phase: Preclinical

Molecular Formula: C44H50Br2N4O2

Molecular Weight: 666.91

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4,4'-Diallylcaracurinium V Dibromide | Diallylcaracurie V | diallylcaracurie V|CHEMBL607178|BDBM50475690|4,4'-Diallylcaracurinium V Dibromide|4,4''''-Diallylcaracurinium V Dibromide

Canonical SMILES:  C=CC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(CC=C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Br-].[Br-]

Standard InChI:  InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-31-9-5-7-11-33(31)45-39(43)37-29(23-35(43)47)27(25-47)13-21-49-41(37)46-34-12-8-6-10-32(34)44-16-20-48(18-4-2)26-28-14-22-50-42(45)38(40(44)46)30(28)24-36(44)48;;/h3-14,29-30,35-42H,1-2,15-26H2;2*1H/q+2;;/p-2/t29-,30-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,47?,48?;;/m0../s1

Standard InChI Key:  IULOHWLFKDQAPI-QHKRVHTNSA-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: 666.91

Molecular Weight (Monoisotopic): 666.3923

AlogP: 5.67

#Rotatable Bonds: 4

Polar Surface Area: 24.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -2.47

CX LogD: -2.47

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.31

Np Likeness Score: 1.30

References

1. Zlotos DP, Buller S, Stiefl N, Baumann K, Mohr K..  (2004)  Probing the pharmacophore for allosteric ligands of muscarinic M2 receptors: SAR and QSAR studies in a series of bisquaternary salts of caracurine V and related ring systems.,  47  (14): [PMID:15214783] [10.1021/jm0311341]

2. Zlotos DP, Tränkle C, Abdelrahman A, Gündisch D, Radacki K, Braunschweig H, Mohr K..  (2006)  6H,13H-Pyrazino[1,2-a;4,5-a']diindole analogs: probing the pharmacophore for allosteric ligands of muscarinic M2 receptors.,  16  (6): [PMID:16387499] [10.1016/j.bmcl.2005.12.030]

Source

Source(1):

• Scientific Literature