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ID: ALA537174
Max Phase: Preclinical
Molecular Formula: C9H17Cl2N3O
Molecular Weight: 163.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.NCc1ccncc1NC1CC1.O
Standard InChI: InChI=1S/C9H13N3.2ClH.H2O/c10-5-7-3-4-11-6-9(7)12-8-1-2-8;;;/h3-4,6,8,12H,1-2,5,10H2;2*1H;1H2
Standard InChI Key: CLXKAAFBNPIBAC-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: 163.22 | Molecular Weight (Monoisotopic): 163.1109 | AlogP: 1.11 | #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: -0.18 | CX LogD: -1.44 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.70 | Np Likeness Score: -1.01 |
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):