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ID: ALA557160
Max Phase: Preclinical
Molecular Formula: C12H23Cl2N3O
Molecular Weight: 205.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.NCc1ccncc1NC1CCCCC1.O
Standard InChI: InChI=1S/C12H19N3.2ClH.H2O/c13-8-10-6-7-14-9-12(10)15-11-4-2-1-3-5-11;;;/h6-7,9,11,15H,1-5,8,13H2;2*1H;1H2
Standard InChI Key: AQWFDUWRTSQUPU-UHFFFAOYSA-N
Associated Targets(Human)
Diamine oxidase 68 Activities
Amine oxidase, copper containing 450 Activities
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Associated Targets(non-human)
Monoamine oxidase A 2058 Activities
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Monoamine oxidase B 2209 Activities
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Amine oxidase, copper containing 14 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: 205.30 | Molecular Weight (Monoisotopic): 205.1579 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.94 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.64 | CX LogP: 1.15 | CX LogD: -0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: -0.79 |
References
| 1. Bertini V, Buffoni F, Ignesti G, Picci N, Trombino S, Iemma F, Alfei S, Pocci M, Lucchesini F, De Munno A.. (2005) Alkylamino derivatives of 4-aminomethylpyridine as inhibitors of copper-containing amine oxidases., 48 (3): [PMID:15689151] [10.1021/jm0408316] |
Source
Source(1):