| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA539362
Max Phase: Preclinical
Molecular Formula: C14H26Cl2N2S2
Molecular Weight: 284.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)Sc1cncc(SC(C)(C)C)c1CN.Cl.Cl
Standard InChI: InChI=1S/C14H24N2S2.2ClH/c1-13(2,3)17-11-8-16-9-12(10(11)7-15)18-14(4,5)6;;/h8-9H,7,15H2,1-6H3;2*1H
Standard InChI Key: ISVGIFZRMRBJKW-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 B 2209 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 284.49 | Molecular Weight (Monoisotopic): 284.1381 | AlogP: 4.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.91 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 2.62 | CX LogD: 1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.84 | 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):