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ID: ALA172282
Max Phase: Preclinical
Molecular Formula: C17H14O4
Molecular Weight: 282.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)c2ccccc2)c2c(c1)C(C(=O)O)CO2
Standard InChI: InChI=1S/C17H14O4/c1-10-7-12-14(17(19)20)9-21-16(12)13(8-10)15(18)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3,(H,19,20)
Standard InChI Key: KGBINDANYXTSRN-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: 282.30 | Molecular Weight (Monoisotopic): 282.0892 | AlogP: 2.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.61 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: -0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: 0.30 |
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):