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ID: ALA3546401
Max Phase: Preclinical
Molecular Formula: C14H17ClN2
Molecular Weight: 248.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CN=C(Nc2ccc(Cl)c3c2CCC3)C1
Standard InChI: InChI=1S/C14H17ClN2/c1-9-7-14(16-8-9)17-13-6-5-12(15)10-3-2-4-11(10)13/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)
Standard InChI Key: SMCWDBIRMCZOJC-UHFFFAOYSA-N
Associated Targets(Human)
Nischarin 304 Activities
Adrenergic receptor alpha-2 812 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: 248.76 | Molecular Weight (Monoisotopic): 248.1080 | AlogP: 3.68 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.39 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.48 | CX LogP: 3.65 | CX LogD: 2.55 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -0.30 |
References
| 1. (2016) Amino-pyrroline derivatives, and use thereof in the prevention and/or treatment of metabolic syndrome, |
Source
Source(1):