ID: ALA4441446
Chembl Id: CHEMBL4441446
PubChem CID: 117087824
Max Phase: Preclinical
Molecular Formula: C20H14N4O3S
Molecular Weight: 390.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)c1csc(Nc2ccc3ncccc3c2)n1
Standard InChI: InChI=1S/C20H14N4O3S/c25-19(22-14-4-6-17-18(9-14)27-11-26-17)16-10-28-20(24-16)23-13-3-5-15-12(8-13)2-1-7-21-15/h1-10H,11H2,(H,22,25)(H,23,24)
Standard InChI Key: ZEKRXHUXXLGXAK-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: 390.42 | Molecular Weight (Monoisotopic): 390.0787 | AlogP: 4.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.58 | CX Basic pKa: 4.97 | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.83 |
| 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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