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ID: ALA536719
Max Phase: Preclinical
Molecular Formula: C10H24Cl2N2O7
Molecular Weight: 228.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.NCc1c(OCCO)cncc1OCCO.O.O.O
Standard InChI: InChI=1S/C10H16N2O4.2ClH.3H2O/c11-5-8-9(15-3-1-13)6-12-7-10(8)16-4-2-14;;;;;/h6-7,13-14H,1-5,11H2;2*1H;3*1H2
Standard InChI Key: NFFQLGUHXNBJHN-UHFFFAOYSA-N
Associated Targets(Human)
Diamine oxidase 68 Activities
Amine oxidase, copper containing 450 Activities
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Lysyl oxidase 75 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: 228.25 | Molecular Weight (Monoisotopic): 228.1110 | AlogP: -0.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.02 | CX LogP: -1.81 | CX LogD: -2.52 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.57 | Np Likeness Score: 0.08 |
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):