ID: ALA4288392
Chembl Id: CHEMBL4288392
Cas Number: 215712-28-0
PubChem CID: 43322541
Max Phase: Preclinical
Molecular Formula: C14H9NO2S
Molecular Weight: 255.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1csc(-c2cccc3ccccc23)n1
Standard InChI: InChI=1S/C14H9NO2S/c16-14(17)12-8-18-13(15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,16,17)
Standard InChI Key: AQRUWPVKXHZCKR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 255.30 | Molecular Weight (Monoisotopic): 255.0354 | AlogP: 3.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.18 | CX Basic pKa: ┄ | CX LogP: 3.69 | CX LogD: 0.24 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -1.00 |
| 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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