| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2390968
Max Phase: Preclinical
Molecular Formula: C18H22ClN5OS
Molecular Weight: 355.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(CCc2ccc(CCc3c[nH]c(N)n3)cc2)cs1.Cl
Standard InChI: InChI=1S/C18H21N5OS.ClH/c1-12(24)21-18-23-16(11-25-18)9-7-14-4-2-13(3-5-14)6-8-15-10-20-17(19)22-15;/h2-5,10-11H,6-9H2,1H3,(H3,19,20,22)(H,21,23,24);1H
Standard InChI Key: XJJOUTSZDUKCFW-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: 355.47 | Molecular Weight (Monoisotopic): 355.1467 | AlogP: 2.98 | #Rotatable Bonds: 7 |
| 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: 7.99 | CX Basic pKa: 9.16 | CX LogP: 1.91 | CX LogD: 1.69 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.00 |
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):