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ID: ALA537845
Max Phase: Preclinical
Molecular Formula: C8H16Cl2N4
Molecular Weight: 166.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1cncc(NC)c1CN.Cl.Cl
Standard InChI: InChI=1S/C8H14N4.2ClH/c1-10-7-4-12-5-8(11-2)6(7)3-9;;/h4-5,10-11H,3,9H2,1-2H3;2*1H
Standard InChI Key: RBGPLCZQGWZUFE-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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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: 166.23 | Molecular Weight (Monoisotopic): 166.1218 | AlogP: 0.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.97 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.23 | CX LogP: -1.17 | CX LogD: -2.06 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.62 | Np Likeness Score: -0.39 |
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):