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ID: ALA5265784
Max Phase: Preclinical
Molecular Formula: C20H20N6O3S
Molecular Weight: 424.49
Associated Items:
Representations
Canonical SMILES: CC(=O)N1N=C(c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)CC1c1ccccc1
Standard InChI: InChI=1S/C20H20N6O3S/c1-13-20(22-24-25(13)16-8-10-17(11-9-16)30(21,28)29)18-12-19(26(23-18)14(2)27)15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3,(H2,21,28,29)
Standard InChI Key: WHFLJRRDVMRTNB-UHFFFAOYSA-N
Associated Targets(Human)
PTGS2 Tclin COX-1/COX-2 (288 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 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: 424.49 | Molecular Weight (Monoisotopic): 424.1318 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 123.54 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.56 | CX Basic pKa: | CX LogP: 1.80 | CX LogD: 1.80 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -1.83 |
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):