| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2392119
Max Phase: Preclinical
Molecular Formula: C11H13N3
Molecular Weight: 187.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(CCc2ccccc2)c[nH]1
Standard InChI: InChI=1S/C11H13N3/c12-11-13-8-10(14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,12,13,14)
Standard InChI Key: JWSUUOBMJYGKOD-UHFFFAOYSA-N
Associated Targets(Human)
Amine oxidase, copper containing 450 Activities
Associated Targets(non-human)
Amine oxidase, copper containing 122 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 |
|---|
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: 187.25 | Molecular Weight (Monoisotopic): 187.1109 | AlogP: 1.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.70 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.13 | CX LogP: 2.12 | CX LogD: 0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.77 | Np Likeness Score: -0.02 |
References
| 1. Inoue T, Morita M, Tojo T, Nagashima A, Moritomo A, Miyake H.. (2013) Novel 1H-imidazol-2-amine derivatives as potent and orally active vascular adhesion protein-1 (VAP-1) inhibitors for diabetic macular edema treatment., 21 (13): [PMID:23664164] [10.1016/j.bmc.2013.04.011] |
Source
Source(1):