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ID: ALA2057745
Max Phase: Preclinical
Molecular Formula: C12H11ClN2O2S
Molecular Weight: 282.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=NNC(=O)c1sc2cc(Cl)ccc2c1O
Standard InChI: InChI=1S/C12H11ClN2O2S/c1-6(2)14-15-12(17)11-10(16)8-4-3-7(13)5-9(8)18-11/h3-5,16H,1-2H3,(H,15,17)
Standard InChI Key: VEKQZZDIJXCULT-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Associated Targets(non-human)
Cyclooxygenase-1 167 Activities
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Arachidonate 5-lipoxygenase 259 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: 282.75 | Molecular Weight (Monoisotopic): 282.0230 | AlogP: 3.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.69 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.46 | CX Basic pKa: 0.95 | CX LogP: 3.34 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.57 |
References
| 1. Hansen FK, Khankischpur M, Tolaymat I, Mesaros R, Dannhardt G, Geffken D.. (2012) Efficient synthesis and 5-LOX/COX-inhibitory activity of some 3-hydroxybenzo[b]thiophene-2-carboxylic acid derivatives., 22 (15): [PMID:22749420] [10.1016/j.bmcl.2012.06.012] |
Source
Source(1):