| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2376166
Max Phase: Preclinical
Molecular Formula: C23H29ClN6O3S2
Molecular Weight: 500.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(=O)(=O)N(C)C)cc2)s1.Cl
Standard InChI: InChI=1S/C23H28N6O3S2.ClH/c1-15(30)26-23-28-20(13-8-16-4-9-18(10-5-16)27-22(24)25)21(33-23)14-17-6-11-19(12-7-17)34(31,32)29(2)3;/h4-7,9-12H,8,13-14H2,1-3H3,(H4,24,25,27)(H,26,28,30);1H
Standard InChI Key: YUPZGEYJHYOBRQ-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: 500.65 | Molecular Weight (Monoisotopic): 500.1664 | AlogP: 3.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 141.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.25 | CX Basic pKa: 7.59 | CX LogP: 2.82 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -1.36 |
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):