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ID: ALA537406
Max Phase: Preclinical
Molecular Formula: C13H26Cl2N4
Molecular Weight: 236.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNc1cncc(N(C)CCC)c1CN.Cl.Cl
Standard InChI: InChI=1S/C13H24N4.2ClH/c1-4-6-16-12-9-15-10-13(11(12)8-14)17(3)7-5-2;;/h9-10,16H,4-8,14H2,1-3H3;2*1H
Standard InChI Key: AOPHNCKCZULMHY-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: 236.36 | Molecular Weight (Monoisotopic): 236.2001 | AlogP: 2.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 54.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.21 | CX LogP: 1.22 | CX LogD: 0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: -1.20 |
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):