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ID: ALA430890
Max Phase: Preclinical
Molecular Formula: C10H7N5O2S
Molecular Weight: 261.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c(/C(C#N)=C/c2ccc([N+](=O)[O-])s2)n1
Standard InChI: InChI=1S/C10H7N5O2S/c1-6-12-10(14-13-6)7(5-11)4-8-2-3-9(18-8)15(16)17/h2-4H,1H3,(H,12,13,14)/b7-4+
Standard InChI Key: MNGLNFZJMXZYMX-QPJJXVBHSA-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: 261.27 | Molecular Weight (Monoisotopic): 261.0320 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 108.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.43 | CX Basic pKa: 0.85 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: -2.51 |
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] |
