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ID: ALA1289342
Max Phase: Preclinical
Molecular Formula: C16H12N2O5S
Molecular Weight: 344.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
Standard InChI: InChI=1S/C16H12N2O5S/c1-24(22,23)12-5-2-10(3-6-12)8-14-13-9-11(18(20)21)4-7-15(13)17-16(14)19/h2-9H,1H3,(H,17,19)/b14-8+
Standard InChI Key: JZAVUDVHWTUQAA-RIYZIHGNSA-N
Associated Targets(non-human)
PTGS1 Cyclooxygenase-1 (16 Activities)
PTGS2 Prostaglandin G/H synthase 2 (17 Activities)
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Rattus norvegicus (775804 Activities)
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Mus musculus (284745 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: 344.35 | Molecular Weight (Monoisotopic): 344.0467 | AlogP: 2.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.53 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -1.22 |
References
| 1. Lai Y, Ma L, Huang W, Yu X, Zhang Y, Ji H, Tian J.. (2010) Synthesis and biological evaluation of 3-[4-(amino/methylsulfonyl)phenyl]methylene-indolin-2-one derivatives as novel COX-1/2 and 5-LOX inhibitors., 20 (24): [PMID:21055929] [10.1016/j.bmcl.2010.10.056] |
Source
Source(1):