| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376160
Max Phase: Preclinical
Molecular Formula: C22H26ClN5O3S2
Molecular Weight: 471.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1.Cl
Standard InChI: InChI=1S/C22H25N5O3S2.ClH/c1-14(28)25-22-27-19(12-7-15-3-8-17(9-4-15)26-21(23)24)20(31-22)13-16-5-10-18(11-6-16)32(2,29)30;/h3-6,8-11H,7,12-13H2,1-2H3,(H4,23,24,26)(H,25,27,28);1H
Standard InChI Key: BGHGHCBEKNPQLJ-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase B 8835 Activities
D-amino-acid oxidase 802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
D-amino-acid oxidase 58 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: 471.61 | Molecular Weight (Monoisotopic): 471.1399 | AlogP: 3.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 138.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.25 | CX Basic pKa: 7.59 | CX LogP: 2.61 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -1.17 |
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):