4,4'-Dimethylcaracurinium V Dichloride

ID: ALA607179

Chembl Id: CHEMBL607179

PubChem CID: 46878255

Max Phase: Preclinical

Molecular Formula: C40H46Cl2N4O2

Molecular Weight: 614.83

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4,4'-Dimethylcaracurinium V Dichloride | Dimethylcaracurie V | dimethylcaracurie V|CHEMBL607179|BDBM50475689|4,4'-Dimethylcaracurinium V Dichloride|4,4''''-Dimethylcaracurinium V Dichloride

Canonical SMILES:  C[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(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.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C40H46N4O2.2ClH/c1-43-15-13-39-27-7-3-5-9-29(27)41-35(39)33-25(19-31(39)43)23(21-43)11-17-45-37(33)42-30-10-6-4-8-28(30)40-14-16-44(2)22-24-12-18-46-38(41)34(36(40)42)26(24)20-32(40)44;;/h3-12,25-26,31-38H,13-22H2,1-2H3;2*1H/q+2;;/p-2/t25-,26-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,43?,44?;;/m0../s1

Standard InChI Key:  WXNSHGPLMBSDIZ-YMIYBRTNSA-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: 614.83

Molecular Weight (Monoisotopic): 614.3610

AlogP: 4.56

#Rotatable Bonds: ┄

Polar Surface Area: 24.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -3.94

CX LogD: -3.94

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.32

Np Likeness Score: 1.56

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