| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2376170
Max Phase: Preclinical
Molecular Formula: C22H25N5OS2
Molecular Weight: 439.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(=N)N)cc2)cc1
Standard InChI: InChI=1S/C22H25N5OS2/c1-14(28)25-22-27-19(12-7-15-3-8-17(9-4-15)26-21(23)24)20(30-22)13-16-5-10-18(29-2)11-6-16/h3-6,8-11H,7,12-13H2,1-2H3,(H4,23,24,26)(H,25,27,28)
Standard InChI Key: QZWCQFQXWRKWTD-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 439.61 | Molecular Weight (Monoisotopic): 439.1501 | AlogP: 4.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.25 | CX Basic pKa: 7.59 | CX LogP: 4.40 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: -1.14 |
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):