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ID: ALA289813
Max Phase: Preclinical
Molecular Formula: C19H16FNO3S
Molecular Weight: 357.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
Standard InChI: InChI=1S/C19H16FNO3S/c1-13-15(12-22)11-19(21(13)17-7-5-16(20)6-8-17)14-3-9-18(10-4-14)25(2,23)24/h3-12H,1-2H3
Standard InChI Key: ZGCJSQLGNBMGHW-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Cyclooxygenase-1 9233 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cyclooxygenase-1 661 Activities
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Cyclooxygenase-2 1939 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: 357.41 | Molecular Weight (Monoisotopic): 357.0835 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.45 |
References
| 1. Khanna IK, Weier RM, Yu Y, Collins PW, Miyashiro JM, Koboldt CM, Veenhuizen AW, Currie JL, Seibert K, Isakson PC.. (1997) 1,2-Diarylpyrroles as potent and selective inhibitors of cyclooxygenase-2., 40 (11): [PMID:9171872] [10.1021/jm970036a] |
| 2. Chavatte P, Yous S, Marot C, Baurin N, Lesieur D.. (2001) Three-dimensional quantitative structure-activity relationships of cyclo-oxygenase-2 (COX-2) inhibitors: a comparative molecular field analysis., 44 (20): [PMID:11563921] [10.1021/jm0101343] |
| 3. Battilocchio C, Poce G, Alfonso S, Porretta GC, Consalvi S, Sautebin L, Pace S, Rossi A, Ghelardini C, Di Cesare Mannelli L, Schenone S, Giordani A, Di Francesco L, Patrignani P, Biava M.. (2013) A class of pyrrole derivatives endowed with analgesic/anti-inflammatory activity., 21 (13): [PMID:23680444] [10.1016/j.bmc.2013.04.031] |
Source
Source(1):