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ID: ALA2391048
Max Phase: Preclinical
Molecular Formula: C19H15F2NO3S
Molecular Weight: 375.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
Standard InChI: InChI=1S/C19H15F2NO3S/c1-12-14(11-23)9-19(13-3-6-16(7-4-13)26(2,24)25)22(12)15-5-8-17(20)18(21)10-15/h3-11H,1-2H3
Standard InChI Key: RYWAXLZIHSGNRM-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Cyclooxygenase-1 9233 Activities
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Associated Targets(non-human)
Cyclooxygenase-1 661 Activities
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Mus musculus 284745 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: 375.40 | Molecular Weight (Monoisotopic): 375.0741 | AlogP: 3.95 | #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: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.64 |
References
| 1. 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):