| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267823
Max Phase: Preclinical
Molecular Formula: C17H17N7O3S2
Molecular Weight: 431.50
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)NNC(=S)Nc2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C17H17N7O3S2/c1-11-15(16(25)21-22-17(28)19-12-5-3-2-4-6-12)20-23-24(11)13-7-9-14(10-8-13)29(18,26)27/h2-10H,1H3,(H,21,25)(H2,18,26,27)(H2,19,22,28)
Standard InChI Key: DMWHCQKZAYSQEI-UHFFFAOYSA-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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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: 431.50 | Molecular Weight (Monoisotopic): 431.0834 | AlogP: 0.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 144.03 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.63 | CX Basic pKa: | CX LogP: 1.93 | CX LogD: 1.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -2.70 |
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):