| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2382052
Max Phase: Preclinical
Molecular Formula: C16H15IN2O4
Molecular Weight: 426.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)N/N=C/c1ccc(OC)c(O)c1I
Standard InChI: InChI=1S/C16H15IN2O4/c1-22-12-6-4-3-5-11(12)16(21)19-18-9-10-7-8-13(23-2)15(20)14(10)17/h3-9,20H,1-2H3,(H,19,21)/b18-9+
Standard InChI Key: LGOSTSZJCRZGGX-GIJQJNRQSA-N
Associated Targets(non-human)
Leishmania major 2877 Activities
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: 426.21 | Molecular Weight (Monoisotopic): 426.0077 | AlogP: 2.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: 0.59 | CX LogP: 3.27 | CX LogD: 3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: -1.09 |
References
| 1. Taha M, Baharudin MS, Ismail NH, Khan KM, Jaafar FM, Samreen, Siddiqui S, Choudhary MI.. (2013) Synthesis of 2-methoxybenzoylhydrazone and evaluation of their antileishmanial activity., 23 (11): [PMID:23608761] [10.1016/j.bmcl.2013.03.051] |
Source
Source(1):