ID: ALA4472102
Chembl Id: CHEMBL4472102
PubChem CID: 155535723
Max Phase: Preclinical
Molecular Formula: C17H14N6O2S
Molecular Weight: 366.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(NC(=O)c2csc(Nc3cccc4[nH]ncc34)n2)cn1
Standard InChI: InChI=1S/C17H14N6O2S/c1-25-15-6-5-10(7-18-15)20-16(24)14-9-26-17(22-14)21-12-3-2-4-13-11(12)8-19-23-13/h2-9H,1H3,(H,19,23)(H,20,24)(H,21,22)
Standard InChI Key: VDHUPZQWSQHISU-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: 366.41 | Molecular Weight (Monoisotopic): 366.0899 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.37 | CX Basic pKa: 2.45 | CX LogP: 2.78 | CX LogD: 2.78 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -2.66 |
| 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] |
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