| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3676962
Max Phase: Preclinical
Molecular Formula: C11H12Br2N2O2
Molecular Weight: 364.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(Br)c(Br)o1)N1CC2CNCC2C1
Standard InChI: InChI=1S/C11H12Br2N2O2/c12-8-1-9(17-10(8)13)11(16)15-4-6-2-14-3-7(6)5-15/h1,6-7,14H,2-5H2
Standard InChI Key: UXIXSVLZTCKWCM-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-4 subunit 1265 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor protein alpha-4 subunit 85 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 364.04 | Molecular Weight (Monoisotopic): 361.9266 | AlogP: 2.10 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.48 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.17 | CX LogP: 0.76 | CX LogD: -2.37 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.83 | Np Likeness Score: -0.71 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):