ID: ALA4290652
Chembl Id: CHEMBL4290652
PubChem CID: 145987810
Max Phase: Preclinical
Molecular Formula: C14H13NO3S
Molecular Weight: 275.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@@H]1CSC(c2c(O)ccc3ccccc23)N1
Standard InChI: InChI=1S/C14H13NO3S/c16-11-6-5-8-3-1-2-4-9(8)12(11)13-15-10(7-19-13)14(17)18/h1-6,10,13,15-16H,7H2,(H,17,18)/t10-,13?/m0/s1
Standard InChI Key: YSQHEHCNKUBBIK-NKUHCKNESA-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: 275.33 | Molecular Weight (Monoisotopic): 275.0616 | AlogP: 2.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.56 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.95 | CX Basic pKa: 7.12 | CX LogP: 0.07 | CX LogD: -0.36 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: 0.16 |
| 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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