ID: ALA4546680
Chembl Id: CHEMBL4546680
PubChem CID: 82541313
Max Phase: Preclinical
Molecular Formula: C13H13NOS
Molecular Weight: 231.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)c1sc(C)nc1-c1ccc(C)cc1
Standard InChI: InChI=1S/C13H13NOS/c1-8-4-6-11(7-5-8)12-13(9(2)15)16-10(3)14-12/h4-7H,1-3H3
Standard InChI Key: GNSAYQQQBQHFGN-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: 231.32 | Molecular Weight (Monoisotopic): 231.0718 | AlogP: 3.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.12 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: -1.55 |
| 1. Hussein WM, Feder D, Schenk G, Schenk G, Guddat LW, McGeary RP.. (2019) Synthesis and evaluation of novel purple acid phosphatase inhibitors., 10 (1): [PMID:30774855] [10.1039/C8MD00491A] |
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