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ID: ALA3612975
Max Phase: Preclinical
Molecular Formula: C11H11N3O2S
Molecular Weight: 249.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(c2ccc([N+](=O)[O-])cc2)NC(=S)N1
Standard InChI: InChI=1S/C11H11N3O2S/c1-7-6-10(13-11(17)12-7)8-2-4-9(5-3-8)14(15)16/h2-6,10H,1H3,(H2,12,13,17)
Standard InChI Key: UQYDGGZNJDLQII-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-1 1373 Activities
Cyclooxygenase-2 1953 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 249.29 | Molecular Weight (Monoisotopic): 249.0572 | AlogP: 2.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.25 | CX Basic pKa: | CX LogP: 1.90 | CX LogD: 1.90 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.48 | Np Likeness Score: -0.88 |
References
| 1. Seebacher W, Faist J, Presser A, Weis R, Saf R, Kaserer T, Temml V, Schuster D, Ortmann S, Otto N, Bauer R.. (2015) Synthesis of new 4-phenylpyrimidine-2(1H)-thiones and their potency to inhibit COX-1 and COX-2., 101 [PMID:26197159] [10.1016/j.ejmech.2015.07.003] |
Source
Source(1):