ID: ALA4281605
Chembl Id: CHEMBL4281605
Cas Number: 746677-85-0
PubChem CID: 11196223
Max Phase: Preclinical
Molecular Formula: C14H13NO2S
Molecular Weight: 259.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@@H]1CSC(c2cccc3ccccc23)N1
Standard InChI: InChI=1S/C14H13NO2S/c16-14(17)12-8-18-13(15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-13,15H,8H2,(H,16,17)/t12-,13?/m0/s1
Standard InChI Key: WSGHWUWDWJRTFR-UEWDXFNNSA-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: Small molecule | 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: 259.33 | Molecular Weight (Monoisotopic): 259.0667 | AlogP: 2.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.21 | CX Basic pKa: 6.78 | CX LogP: 0.59 | CX LogD: -0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.18 |
| 1. Hussein WM, Feder D, Schenk G, Guddat LW, McGeary RP.. (2018) Purple acid phosphatase inhibitors as leads for osteoporosis chemotherapeutics., 157 [PMID:30107365] [10.1016/j.ejmech.2018.08.004] |
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