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ID: ALA4852366
Max Phase: Preclinical
Molecular Formula: C14H9I2N3O4
Molecular Weight: 537.05
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1cc(I)cc(I)c1O)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C14H9I2N3O4/c15-10-5-9(13(20)12(16)6-10)7-17-18-14(21)8-1-3-11(4-2-8)19(22)23/h1-7,20H,(H,18,21)/b17-7+
Standard InChI Key: ZSMCPULYUDXDJM-REZTVBANSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 537.05 | Molecular Weight (Monoisotopic): 536.8683 | AlogP: 3.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.98 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.27 | Np Likeness Score: -1.83 |
References
| 1. Krátký M, Konečná K, Brablíková M, Janoušek J, Pflégr V, Maixnerová J, Trejtnar F, Vinšová J.. (2021) Iodinated 1,2-diacylhydrazines, benzohydrazide-hydrazones and their analogues as dual antimicrobial and cytotoxic agents., 41 [PMID:34015704] [10.1016/j.bmc.2021.116209] |
