ID: ALA2057743
Chembl Id: CHEMBL2057743
Cas Number: 876490-24-3
PubChem CID: 54738854
Max Phase: Preclinical
Molecular Formula: C8H5NO3S
Molecular Weight: 195.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1sc2ncccc2c1O
Standard InChI: InChI=1S/C8H5NO3S/c10-5-4-2-1-3-9-7(4)13-6(5)8(11)12/h1-3,10H,(H,11,12)
Standard InChI Key: YVYQYTWFDUOYPC-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 195.20 | Molecular Weight (Monoisotopic): 194.9990 | AlogP: 1.70 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.42 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.06 | CX Basic pKa: 0.92 | CX LogP: 2.14 | CX LogD: -1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.73 | Np Likeness Score: -1.21 |
| 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] |
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