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ID: ALA1289226
Max Phase: Preclinical
Molecular Formula: C17H15NO3S
Molecular Weight: 313.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)/C(=C\c1ccc(S(C)(=O)=O)cc1)C(=O)N2
Standard InChI: InChI=1S/C17H15NO3S/c1-11-3-8-16-14(9-11)15(17(19)18-16)10-12-4-6-13(7-5-12)22(2,20)21/h3-10H,1-2H3,(H,18,19)/b15-10+
Standard InChI Key: BWDCFCDKRYYZGW-XNTDXEJSSA-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: 313.38 | Molecular Weight (Monoisotopic): 313.0773 | AlogP: 2.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -0.92 |
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):