| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2057214
Max Phase: Preclinical
Molecular Formula: C17H13ClN2O2S
Molecular Weight: 344.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N/NC(=O)c1sc2cc(Cl)ccc2c1O)c1ccccc1
Standard InChI: InChI=1S/C17H13ClN2O2S/c1-10(11-5-3-2-4-6-11)19-20-17(22)16-15(21)13-8-7-12(18)9-14(13)23-16/h2-9,21H,1H3,(H,20,22)/b19-10-
Standard InChI Key: LNCLCVDMTVZVAT-GRSHGNNSSA-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: 344.82 | Molecular Weight (Monoisotopic): 344.0386 | AlogP: 4.41 | #Rotatable Bonds: 3 |
| 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: 4.77 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -1.55 |
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):