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ID: ALA2312563
Max Phase: Preclinical
Molecular Formula: C10H18BrN3O
Molecular Weight: 276.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCOc1nc(Br)cn1C)N(C)C
Standard InChI: InChI=1S/C10H18BrN3O/c1-8(13(2)3)5-6-15-10-12-9(11)7-14(10)4/h7-8H,5-6H2,1-4H3/t8-/m1/s1
Standard InChI Key: BLXVYQSFONFXJI-MRVPVSSYSA-N
Associated Targets(non-human)
Acetylcholine-binding protein 240 Activities
Neuronal acetylcholine receptor protein alpha-7 subunit 3047 Activities
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Neuronal acetylcholine receptor; alpha4/beta4 595 Activities
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Neuronal acetylcholine receptor; alpha3/beta4 1368 Activities
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Neuronal acetylcholine receptor; alpha4/beta2 3557 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: 276.18 | Molecular Weight (Monoisotopic): 275.0633 | AlogP: 1.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.29 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.54 | CX LogP: 2.07 | CX LogD: -0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.82 | Np Likeness Score: -0.80 |
References
| 1. Ussing CA, Hansen CP, Petersen JG, Jensen AA, Rohde LA, Ahring PK, Nielsen EØ, Kastrup JS, Gajhede M, Frølund B, Balle T.. (2013) Synthesis, pharmacology, and biostructural characterization of novel α4β2 nicotinic acetylcholine receptor agonists., 56 (3): [PMID:23256554] [10.1021/jm301409f] |
Source
Source(1):