ID: ALA607178
Max Phase: Preclinical
Molecular Formula: C44H50Br2N4O2
Molecular Weight: 666.91
Molecule Type: Small molecule
Associated Items:
Synonyms (2): 4,4'-Diallylcaracurinium V Dibromide | Diallylcaracurie V
Synonyms from Alternative Forms(2):
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
| 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: 666.91 | Molecular Weight (Monoisotopic): 666.3923 | AlogP: 5.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #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 |
| 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):
