| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278682
Max Phase: Preclinical
Molecular Formula: C18H13N3O3
Molecular Weight: 319.32
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc1
Standard InChI: InChI=1S/C18H13N3O3/c1-24-12-8-6-11(7-9-12)10-14-16-19-15-5-3-2-4-13(15)18(23)21(16)20-17(14)22/h2-10H,1H3,(H,20,22)/b14-10-
Standard InChI Key: QNBMVIAVMRUVAY-UVTDQMKNSA-N
Associated Targets(Human)
PTGS2 Tclin COX-1/COX-2 (288 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 319.32 | Molecular Weight (Monoisotopic): 319.0957 | AlogP: 1.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.64 | CX Basic pKa: 2.98 | CX LogP: 2.20 | CX LogD: 2.03 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -0.70 |
References
| 1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K.. (2022) Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors., 13 (5.0): [PMID:35685617] [10.1039/d1md00280e] |
Source
Source(1):