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ID: ALA3676980
Max Phase: Preclinical
Molecular Formula: C12H14Br2N2O2
Molecular Weight: 378.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(Br)c(Br)o1)N1CC2CNCC(C2)C1
Standard InChI: InChI=1S/C12H14Br2N2O2/c13-9-2-10(18-11(9)14)12(17)16-5-7-1-8(6-16)4-15-3-7/h2,7-8,15H,1,3-6H2
Standard InChI Key: QCALFEPRDXKIOG-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
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 378.06 | Molecular Weight (Monoisotopic): 375.9422 | AlogP: 2.49 | #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: 10.26 | CX LogP: 1.20 | CX LogD: -1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -0.65 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):