| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1202150
Max Phase: Preclinical
Molecular Formula: C22H20Br2Cl2N4O
Molecular Weight: 427.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-]
Standard InChI: InChI=1S/C22H20Cl2N4O.2BrH/c23-21-3-1-4-22(24)20(21)17-29-26-16-19-7-13-28(14-8-19)10-2-9-27-11-5-18(15-25)6-12-27;;/h1,3-8,11-14,16H,2,9-10,17H2;2*1H/q+2;;/p-2/b26-16+;;
Standard InChI Key: OGLPWNXBBJUIOJ-SZQCDHDFSA-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: 427.34 | Molecular Weight (Monoisotopic): 426.1003 | AlogP: 4.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.95 | CX LogP: -3.60 | CX LogD: -3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -0.98 |
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):