| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283203
Max Phase: Preclinical
Molecular Formula: C17H10ClN3O2
Molecular Weight: 323.74
Associated Items:
Representations
Canonical SMILES: O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1ccc(Cl)cc1
Standard InChI: InChI=1S/C17H10ClN3O2/c18-11-7-5-10(6-8-11)9-13-15-19-14-4-2-1-3-12(14)17(23)21(15)20-16(13)22/h1-9H,(H,20,22)/b13-9-
Standard InChI Key: UJNUQCOPVXEDNJ-LCYFTJDESA-N
Associated Targets(Human)
PTGS2 Tclin COX-1/COX-2 (288 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 323.74 | Molecular Weight (Monoisotopic): 323.0462 | AlogP: 1.74 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.43 | CX Basic pKa: 2.96 | CX LogP: 2.96 | CX LogD: 2.71 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.96 |
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):