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ID: ALA537402
Max Phase: Preclinical
Molecular Formula: C11H19Cl2N3
Molecular Weight: 191.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.NCc1ccncc1NC1CCCC1
Standard InChI: InChI=1S/C11H17N3.2ClH/c12-7-9-5-6-13-8-11(9)14-10-3-1-2-4-10;;/h5-6,8,10,14H,1-4,7,12H2;2*1H
Standard InChI Key: YNBSFGYHEBSHMR-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: 191.28 | Molecular Weight (Monoisotopic): 191.1422 | AlogP: 1.89 | #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: 0.71 | CX LogD: -0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.77 | Np Likeness Score: -0.82 |
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):