| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2376169
Max Phase: Preclinical
Molecular Formula: C21H24ClN5O3S2
Molecular Weight: 457.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1.Cl
Standard InChI: InChI=1S/C21H23N5O3S2.ClH/c1-13(27)24-21-26-18(12-5-14-3-8-16(9-4-14)25-20(22)23)19(30-21)15-6-10-17(11-7-15)31(2,28)29;/h3-4,6-11H,5,12H2,1-2H3,(H4,22,23,25)(H,24,26,27);1H
Standard InChI Key: DBGXSSXXQZXHGL-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: 457.58 | Molecular Weight (Monoisotopic): 457.1242 | AlogP: 3.26 | #Rotatable Bonds: 7 |
| 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: 8.19 | CX Basic pKa: 7.50 | CX LogP: 2.04 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.16 |
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):