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ID: ALA1287841
Max Phase: Preclinical
Molecular Formula: C15H11BrN2O3S
Molecular Weight: 379.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(Br)cc32)cc1
Standard InChI: InChI=1S/C15H11BrN2O3S/c16-10-3-6-14-12(8-10)13(15(19)18-14)7-9-1-4-11(5-2-9)22(17,20)21/h1-8H,(H,18,19)(H2,17,20,21)/b13-7+
Standard InChI Key: WKEXHYHSAHUFKA-NTUHNPAUSA-N
Associated Targets(non-human)
PTGS1 Cyclooxygenase-1 (16 Activities)
PTGS2 Prostaglandin G/H synthase 2 (17 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: 379.24 | Molecular Weight (Monoisotopic): 377.9674 | AlogP: 2.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.19 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -0.98 |
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):