ID: ALA607179
Max Phase: Preclinical
Molecular Formula: C40H46Cl2N4O2
Molecular Weight: 614.83
Molecule Type: Small molecule
Associated Items:
Synonyms (2): 4,4'-Dimethylcaracurinium V Dichloride | Dimethylcaracurie V
Synonyms from Alternative Forms(2):
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 614.83 | Molecular Weight (Monoisotopic): 614.3610 | AlogP: 4.56 | #Rotatable Bonds: 0 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #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 |
| 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(1):
