| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391052
Max Phase: Preclinical
Molecular Formula: C19H16F2N2O3S
Molecular Weight: 390.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
Standard InChI: InChI=1S/C19H16F2N2O3S/c1-12-14(11-22-24)9-19(13-3-6-16(7-4-13)27(2,25)26)23(12)15-5-8-17(20)18(21)10-15/h3-11,24H,1-2H3/b22-11-
Standard InChI Key: GTBJBJZQCTWUMK-JJFYIABZSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Cyclooxygenase-1 9233 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclooxygenase-1 661 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclooxygenase-2 1939 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 390.41 | Molecular Weight (Monoisotopic): 390.0850 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: 1.49 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -1.77 |
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):