| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376168
Max Phase: Preclinical
Molecular Formula: C21H25ClN6O3S
Molecular Weight: 440.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)n(CCc2ccc(NC(=N)N)cc2)n1.Cl
Standard InChI: InChI=1S/C21H24N6O3S.ClH/c1-14(28)24-20-13-19(16-5-9-18(10-6-16)31(2,29)30)27(26-20)12-11-15-3-7-17(8-4-15)25-21(22)23;/h3-10,13H,11-12H2,1-2H3,(H4,22,23,25)(H,24,26,28);1H
Standard InChI Key: OLOPNOSYGBFPHE-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: 440.53 | Molecular Weight (Monoisotopic): 440.1631 | AlogP: 2.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 142.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.39 | CX Basic pKa: 7.72 | CX LogP: 1.63 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -1.25 |
References
| 1. Inoue T, Morita M, Tojo T, Nagashima A, Moritomo A, Imai K, Miyake H.. (2013) Synthesis and SAR study of new thiazole derivatives as vascular adhesion protein-1 (VAP-1) inhibitors for the treatment of diabetic macular edema: part 2., 21 (9): [PMID:23540955] [10.1016/j.bmc.2013.02.048] |
Source
Source(1):