ID: ALA431550
Chembl Id: CHEMBL431550
Cas Number: 34709-44-9
PubChem CID: 1270513
Max Phase: Preclinical
Molecular Formula: C10H7NO2S2
Molecular Weight: 237.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=S)S/C1=C\c1ccccc1O
Standard InChI: InChI=1S/C10H7NO2S2/c12-7-4-2-1-3-6(7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5-
Standard InChI Key: ZROKEZLWNZKNSJ-YVMONPNESA-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 |
|---|
| 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 |
|---|
| 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: 237.31 | Molecular Weight (Monoisotopic): 236.9918 | AlogP: 1.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.93 | CX Basic pKa: ┄ | CX LogP: 2.44 | CX LogD: 0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.58 | Np Likeness Score: -1.35 |
| 1. Grant EB, Guiadeen D, Baum EZ, Foleno BD, Jin H, Montenegro DA, Nelson EA, Bush K, Hlasta DJ.. (2000) The synthesis and SAR of rhodanines as novel class C beta-lactamase inhibitors., 10 (19): [PMID:11012024] [10.1016/s0960-894x(00)00444-3] |
| 2. Russell AJ, Westwood IM, Crawford MH, Robinson J, Kawamura A, Redfield C, Laurieri N, Lowe ED, Davies SG, Sim E.. (2009) Selective small molecule inhibitors of the potential breast cancer marker, human arylamine N-acetyltransferase 1, and its murine homologue, mouse arylamine N-acetyltransferase 2., 17 (2): [PMID:19059786] [10.1016/j.bmc.2008.11.032] |
| 3. Fan C, Clay MD, Deyholos MK, Vederas JC.. (2010) Exploration of inhibitors for diaminopimelate aminotransferase., 18 (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001] |
| 4. Liu J, Wu F, Chen L, Hu J, Zhao L, Chen C, Peng L.. (2011) Evaluation of dihydropyrimidin-(2H)-one analogues and rhodanine derivatives as tyrosinase inhibitors., 21 (8): [PMID:21411319] [10.1016/j.bmcl.2011.02.076] |
| 5. Trotsko N.. (2021) Antitubercular properties of thiazolidin-4-ones - A review., 215 [PMID:33588179] [10.1016/j.ejmech.2021.113266] |
Source(1):
