| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1202151
Max Phase: Preclinical
Molecular Formula: C21H21Br2Cl2N3O
Molecular Weight: 402.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCC[n+]2ccccc2)cc1.[Br-].[Br-]
Standard InChI: InChI=1S/C21H21Cl2N3O.2BrH/c22-20-6-4-7-21(23)19(20)17-27-24-16-18-8-14-26(15-9-18)13-5-12-25-10-2-1-3-11-25;;/h1-4,6-11,14-16H,5,12-13,17H2;2*1H/q+2;;/p-2/b24-16+;;
Standard InChI Key: ZXWCSZPTIWALMB-OAITZSNASA-L
Associated Targets(non-human)
Muscarinic acetylcholine receptor M2 449 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 402.33 | Molecular Weight (Monoisotopic): 401.1051 | AlogP: 4.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.35 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.97 | CX LogP: -3.45 | CX LogD: -3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -0.79 |
References
| 1. Botero Cid MH, Holzgrabe U, Kostenis E, Mohr K, Tränkle C.. (1994) Search for the pharmacophore of bispyridinium-type allosteric modulators of muscarinic receptors., 37 (10): [PMID:8182702] [10.1021/jm00036a008] |
Source
Source(1):