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ID: ALA3781675
Max Phase: Preclinical
Molecular Formula: C10H11ClN2O
Molecular Weight: 210.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cl)ccc1[C@H]1COC(N)=N1
Standard InChI: InChI=1S/C10H11ClN2O/c1-6-4-7(11)2-3-8(6)9-5-14-10(12)13-9/h2-4,9H,5H2,1H3,(H2,12,13)/t9-/m1/s1
Standard InChI Key: VICOLHFTEAKJRI-SECBINFHSA-N
Associated Targets(Human)
Trace amine-associated receptor 1 1397 Activities
Liver microsome 8277 Activities
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Hepatocyte 2737 Activities
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Associated Targets(non-human)
Trace amine-associated receptor 1 899 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: 210.66 | Molecular Weight (Monoisotopic): 210.0560 | AlogP: 2.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 47.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.74 | CX LogP: 2.58 | CX LogD: 2.49 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.77 | Np Likeness Score: -0.30 |
References
| 1. Galley G, Beurier A, Décoret G, Goergler A, Hutter R, Mohr S, Pähler A, Schmid P, Türck D, Unger R, Zbinden KG, Hoener MC, Norcross RD.. (2016) Discovery and Characterization of 2-Aminooxazolines as Highly Potent, Selective, and Orally Active TAAR1 Agonists., 7 (2): [PMID:26985297] [10.1021/acsmedchemlett.5b00449] |
Source
Source(1):