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ID: ALA559376
Max Phase: Preclinical
Molecular Formula: C16H27Cl2N3
Molecular Weight: 259.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.NCc1ccncc1N(C1CCCC1)C1CCCC1
Standard InChI: InChI=1S/C16H25N3.2ClH/c17-11-13-9-10-18-12-16(13)19(14-5-1-2-6-14)15-7-3-4-8-15;;/h9-10,12,14-15H,1-8,11,17H2;2*1H
Standard InChI Key: DKIRVLAKYJAOJV-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: 259.40 | Molecular Weight (Monoisotopic): 259.2048 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.15 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.63 | CX LogP: 2.70 | CX LogD: 1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -0.50 |
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):