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ID: ALA1644515
Max Phase: Preclinical
Molecular Formula: C13H18BrN3O2
Molecular Weight: 247.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.NCC[C@H]1CNC(C2COc3ccccc3O2)=N1
Standard InChI: InChI=1S/C13H17N3O2.BrH/c14-6-5-9-7-15-13(16-9)12-8-17-10-3-1-2-4-11(10)18-12;/h1-4,9,12H,5-8,14H2,(H,15,16);1H/t9-,12?;/m0./s1
Standard InChI Key: LZGCZEFVGGJXJD-JDDMYJKFSA-N
Associated Targets(non-human)
Nischarin 241 Activities
Adrenergic receptor alpha-2 3313 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: 247.30 | Molecular Weight (Monoisotopic): 247.1321 | AlogP: 0.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.87 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.56 | CX LogP: 0.09 | CX LogD: -2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: 0.55 |
References
| 1. Treder AP, Andruszkiewicz R, Zgoda W, Walkowiak A, Ford C, Hudson AL.. (2011) New imidazoline/α(2)-adrenoceptors affecting compounds-4(5)-(2-aminoethyl)imidazoline (dihydrohistamine) derivatives. Synthesis and receptor affinity studies., 19 (1): [PMID:21159515] [10.1016/j.bmc.2010.11.039] |
Source
Source(1):