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ID: ALA167370
Max Phase: Preclinical
Molecular Formula: C16H11BrO3S
Molecular Weight: 363.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1)c1cc(Br)cc2c1SCC2C(=O)O
Standard InChI: InChI=1S/C16H11BrO3S/c17-10-6-11-13(16(19)20)8-21-15(11)12(7-10)14(18)9-4-2-1-3-5-9/h1-7,13H,8H2,(H,19,20)
Standard InChI Key: YLKZULXJSJTGQN-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus (284745 Activities)
PTGES Prostaglandin E synthase (10 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 363.23 | Molecular Weight (Monoisotopic): 361.9612 | AlogP: 3.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.92 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -0.34 |
References
| 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] |
Source
Source(1):