ID: ALA2057739
Chembl Id: CHEMBL2057739
Cas Number: 1393803-54-7
PubChem CID: 62706325
Max Phase: Preclinical
Molecular Formula: C10H8O4S
Molecular Weight: 224.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc2c(O)c(C(=O)O)sc12
Standard InChI: InChI=1S/C10H8O4S/c1-14-6-4-2-3-5-7(11)9(10(12)13)15-8(5)6/h2-4,11H,1H3,(H,12,13)
Standard InChI Key: RYHNTTHKKGIYEG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 224.24 | Molecular Weight (Monoisotopic): 224.0143 | AlogP: 2.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.12 | CX Basic pKa: ┄ | CX LogP: 2.83 | CX LogD: -0.54 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.82 | Np Likeness Score: -0.43 |
| 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(1):
