ID: ALA4471949
Chembl Id: CHEMBL4471949
PubChem CID: 155535468
Max Phase: Preclinical
Molecular Formula: C17H12FN5OS
Molecular Weight: 353.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1ccc(F)cc1)c1csc(Nc2cccc3[nH]ncc23)n1
Standard InChI: InChI=1S/C17H12FN5OS/c18-10-4-6-11(7-5-10)20-16(24)15-9-25-17(22-15)21-13-2-1-3-14-12(13)8-19-23-14/h1-9H,(H,19,23)(H,20,24)(H,21,22)
Standard InChI Key: GZUFBAJDDHHEQT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 353.38 | Molecular Weight (Monoisotopic): 353.0747 | AlogP: 4.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.37 | CX Basic pKa: 2.24 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -2.58 |
| 1. Rabea SM, Baradaran-Heravi A, Balgi AD, Krause A, Hosseini Farahabadi S, Roberge M, Grierson DS.. (2019) 2-Aminothiazole-4-carboxamides Enhance Readthrough of Premature Termination Codons by Aminoglycosides., 10 (5): [PMID:31097990] [10.1021/acsmedchemlett.8b00610] |
Source(1):
