ID: ALA5218959
Chembl Id: CHEMBL5218959
PubChem CID: 168299391
Max Phase: Preclinical
Molecular Formula: C12H7N3O2S
Molecular Weight: 257.27
Associated Items:
Canonical SMILES: N#Cc1ccsc1/N=C/c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C12H7N3O2S/c13-7-10-4-5-18-12(10)14-8-9-2-1-3-11(6-9)15(16)17/h1-6,8H/b14-8+
Standard InChI Key: ZLAPKTJVBSBDKK-RIYZIHGNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 257.27 | Molecular Weight (Monoisotopic): 257.0259 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: -2.20 |
| 1. Duvauchelle V, Meffre P, Benfodda Z.. (2022) Recent contribution of medicinally active 2-aminothiophenes: A privileged scaffold for drug discovery., 238 [PMID:35696863] [10.1016/j.ejmech.2022.114502] |
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