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ID: ALA331583
Max Phase: Preclinical
Molecular Formula: C16H11N5O2S
Molecular Weight: 337.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1n[nH]c(Cc2ccccc2)n1
Standard InChI: InChI=1S/C16H11N5O2S/c17-10-12(9-13-6-7-15(24-13)21(22)23)16-18-14(19-20-16)8-11-4-2-1-3-5-11/h1-7,9H,8H2,(H,18,19,20)/b12-9+
Standard InChI Key: FYFPLLFZVJBEJQ-FMIVXFBMSA-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: 337.36 | Molecular Weight (Monoisotopic): 337.0633 | AlogP: 3.43 | #Rotatable Bonds: 5 |
| 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: 9.83 | CX Basic pKa: 0.72 | CX LogP: 4.60 | CX LogD: 4.59 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -1.94 |
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] |
