ID: ALA2057741
Chembl Id: CHEMBL2057741
Cas Number: 90407-11-7
PubChem CID: 70690516
Max Phase: Preclinical
Molecular Formula: C9H5ClO3S
Molecular Weight: 228.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1sc2c(Cl)cccc2c1O
Standard InChI: InChI=1S/C9H5ClO3S/c10-5-3-1-2-4-6(11)8(9(12)13)14-7(4)5/h1-3,11H,(H,12,13)
Standard InChI Key: HBPQOGJGBCVXPV-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: 228.66 | Molecular Weight (Monoisotopic): 227.9648 | AlogP: 2.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.09 | CX Basic pKa: ┄ | CX LogP: 3.59 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.79 | Np Likeness Score: -0.87 |
| 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):
