ID: ALA172764
Chembl Id: CHEMBL172764
PubChem CID: 13621295
Max Phase: Preclinical
Molecular Formula: C16H12O3S
Molecular Weight: 284.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccccc1)c1cccc2c1SCC2C(=O)O
Standard InChI: InChI=1S/C16H12O3S/c17-14(10-5-2-1-3-6-10)12-8-4-7-11-13(16(18)19)9-20-15(11)12/h1-8,13H,9H2,(H,18,19)
Standard InChI Key: QPZFEQVTVIHDKS-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 284.34 | Molecular Weight (Monoisotopic): 284.0507 | AlogP: 3.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.60 | CX Basic pKa: ┄ | CX LogP: 3.38 | CX LogD: 0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -0.17 |
| 1. Boyle EA, Mangan FR, Markwell RE, Smith SA, Thomson MJ, Ward RW, Wyman PA.. (1986) 7-Aroyl-2,3-dihydrobenzo[b]furan-3-carboxylic acids and 7-benzoyl-2,3-dihydrobenzo[b]thiophene-3-carboxylic acids as analgesic agents., 29 (6): [PMID:3086559] [10.1021/jm00156a004] |
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