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ID: ALA334049
Max Phase: Preclinical
Molecular Formula: C14H8N4O2S
Molecular Weight: 296.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1csc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C14H8N4O2S/c15-7-10(5-9-6-13(18(19)20)21-8-9)14-16-11-3-1-2-4-12(11)17-14/h1-6,8H,(H,16,17)/b10-5+
Standard InChI Key: MQESBEJZCRFYQA-BJMVGYQFSA-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: 296.31 | Molecular Weight (Monoisotopic): 296.0368 | AlogP: 3.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.53 | CX Basic pKa: 3.64 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -2.06 |
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] |
