ID: ALA493435
Chembl Id: CHEMBL493435
Cas Number: 92959-89-2
PubChem CID: 4962124
Max Phase: Preclinical
Molecular Formula: C12H10O5S
Molecular Weight: 266.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(CS(=O)(=O)c2ccccc2)o1
Standard InChI: InChI=1S/C12H10O5S/c13-12(14)11-7-6-9(17-11)8-18(15,16)10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
Standard InChI Key: JAYCQRGXFORAAZ-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 |
|---|
| 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: 266.27 | Molecular Weight (Monoisotopic): 266.0249 | AlogP: 1.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.58 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.11 | CX Basic pKa: ┄ | CX LogP: 1.33 | CX LogD: -2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.91 | Np Likeness Score: -1.31 |
| 1. Ciustea M, Silverman JE, Druck Shudofsky AM, Ricciardi RP.. (2008) Identification of non-nucleoside DNA synthesis inhibitors of vaccinia virus by high-throughput screening., 51 (20): [PMID:18808105] [10.1021/jm800366g] |
| 2. (2015) Therapeutic compounds for blocking DNA synthesis of POX viruses, |
| 3. Helgren TR, Seven ES, Chen C, Edwards TE, Staker BL, Abendroth J, Myler PJ, Horn JR, Hagen TJ.. (2018) The identification of inhibitory compounds of Rickettsia prowazekii methionine aminopeptidase for antibacterial applications., 28 (8): [PMID:29551481] [10.1016/j.bmcl.2018.03.002] |
Source(2):
