| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286507
Max Phase: Preclinical
Molecular Formula: C16H13N5O5S
Molecular Weight: 387.38
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(N/N=C2/C=NN(c3ccccc3C(=O)O)C2=O)cc1
Standard InChI: InChI=1S/C16H13N5O5S/c17-27(25,26)11-7-5-10(6-8-11)19-20-13-9-18-21(15(13)22)14-4-2-1-3-12(14)16(23)24/h1-9,19H,(H,23,24)(H2,17,25,26)/b20-13-
Standard InChI Key: SXKXNSIRUQIHKZ-MOSHPQCFSA-N
Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
Cyclooxygenase-2 1953 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 387.38 | Molecular Weight (Monoisotopic): 387.0637 | AlogP: 0.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 154.52 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.18 | CX Basic pKa: | CX LogP: 2.06 | CX LogD: -2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.09 |
References
| 1. Zhao Z, Dai X, Li C, Wang X, Tian J, Feng Y, Xie J, Ma C, Nie Z, Fan P, Qian M, He X, Wu S, Zhang Y, Zheng X.. (2020) Pyrazolone structural motif in medicinal chemistry: Retrospect and prospect., 186 [PMID:31761383] [10.1016/j.ejmech.2019.111893] |
Source
Source(1):