| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2392120
Max Phase: Preclinical
Molecular Formula: C16H18ClN5OS
Molecular Weight: 327.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(CCc2ccc(-c3c[nH]c(N)n3)cc2)cs1.Cl
Standard InChI: InChI=1S/C16H17N5OS.ClH/c1-10(22)19-16-20-13(9-23-16)7-4-11-2-5-12(6-3-11)14-8-18-15(17)21-14;/h2-3,5-6,8-9H,4,7H2,1H3,(H3,17,18,21)(H,19,20,22);1H
Standard InChI Key: QKAPQTIDKJDIFE-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 |
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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: 327.41 | Molecular Weight (Monoisotopic): 327.1154 | AlogP: 2.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.69 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.85 | CX Basic pKa: 8.51 | CX LogP: 1.99 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -1.26 |
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):