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ID: ALA117536
Max Phase: Preclinical
Molecular Formula: C14H11N3O2S
Molecular Weight: 285.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C14H11N3O2S/c1-9(8-10-6-7-13(20-10)17(18)19)14-15-11-4-2-3-5-12(11)16-14/h2-8H,1H3,(H,15,16)/b9-8+
Standard InChI Key: MLDRKPBYJLUXKJ-CMDGGOBGSA-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: 285.33 | Molecular Weight (Monoisotopic): 285.0572 | AlogP: 4.09 | #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: 11.49 | CX Basic pKa: 5.20 | CX LogP: 4.30 | CX LogD: 4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -1.65 |
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] |
