| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4176805
Max Phase: Preclinical
Molecular Formula: C24H20ClN3O4S
Molecular Weight: 481.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C24H20ClN3O4S/c1-16(18-11-13-19(25)14-12-18)26-27-24(30)22-23(29)20-9-5-6-10-21(20)33(31,32)28(22)15-17-7-3-2-4-8-17/h2-14,29H,15H2,1H3,(H,27,30)/b26-16+
Standard InChI Key: XFGGITNRFLPLAB-WGOQTCKBSA-N
Associated Targets(non-human)
Monoamine oxidase B 2209 Activities
Monoamine oxidase A 2058 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 481.96 | Molecular Weight (Monoisotopic): 481.0863 | AlogP: 4.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.07 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.35 | CX Basic pKa: 0.81 | CX LogP: 3.68 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.30 |
References
| 1. Saddique FA, Zaib S, Jalil S, Aslam S, Ahmad M, Sultan S, Naz H, Iqbal M, Iqbal J.. (2018) Synthesis, monoamine oxidase inhibition activity and molecular docking studies of novel 4-hydroxy-N'-[benzylidene or 1-phenylethylidene]-2-H/methyl/benzyl-1,2-benzothiazine-3-carbohydrazide 1,1-dioxides., 143 [PMID:29126721] [10.1016/j.ejmech.2017.10.036] |
Source
Source(1):