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ID: ALA454676
Max Phase: Preclinical
Molecular Formula: C14H7N3O3S
Molecular Weight: 297.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2s1
Standard InChI: InChI=1S/C14H7N3O3S/c15-8-9(7-10-5-6-13(20-10)17(18)19)14-16-11-3-1-2-4-12(11)21-14/h1-7H/b9-7+
Standard InChI Key: JESQZERTWSMDEP-VQHVLOKHSA-N
Associated Targets(Human)
Associated Targets(non-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: 297.30 | Molecular Weight (Monoisotopic): 297.0208 | AlogP: 3.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.50 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.42 | Np Likeness Score: -2.34 |
References
| 1. Saczewski F, Stencel A, Bieńczak AM, Langowska KA, Michaelis M, Werel W, Hałasa R, Reszka P, Bednarski PJ.. (2008) Structure-activity relationships of novel heteroaryl-acrylonitriles as cytotoxic and antibacterial agents., 43 (9): [PMID:18187237] [10.1016/j.ejmech.2007.11.017] |
| 2. Reshma RS, Jeankumar VU, Kapoor N, Saxena S, Bobesh KA, Vachaspathy AR, Kolattukudy PE, Sriram D.. (2017) Mycobacterium tuberculosis lysine-ɛ-aminotransferase a potential target in dormancy: Benzothiazole based inhibitors., 25 (10): [PMID:28389113] [10.1016/j.bmc.2017.03.053] |
