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ID: ALA113922
Max Phase: Preclinical
Molecular Formula: C13H9N3O2S
Molecular Weight: 271.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(/C=C/c2nc3ccccc3[nH]2)s1
Standard InChI: InChI=1S/C13H9N3O2S/c17-16(18)13-8-6-9(19-13)5-7-12-14-10-3-1-2-4-11(10)15-12/h1-8H,(H,14,15)/b7-5+
Standard InChI Key: YLDZGYPAPFWWAI-FNORWQNLSA-N
Associated Targets(Human)
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: 271.30 | Molecular Weight (Monoisotopic): 271.0415 | AlogP: 3.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 5.32 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: -1.96 |
References
| 1. Saczewski F, Reszka P, Gdaniec M, Grünert R, Bednarski PJ.. (2004) Synthesis, X-ray crystal structures, stabilities, and in vitro cytotoxic activities of new heteroarylacrylonitriles., 47 (13): [PMID:15189040] [10.1021/jm0311036] |
