ID: ALA402427
Chembl Id: CHEMBL402427
Cas Number: 76979-31-2
PubChem CID: 1551238
Max Phase: Preclinical
Molecular Formula: C11H9NO2S2
Molecular Weight: 251.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(/C=C2\SC(=S)NC2=O)c1
Standard InChI: InChI=1S/C11H9NO2S2/c1-14-8-4-2-3-7(5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6-
Standard InChI Key: ZXBRDIMYFRPBGK-TWGQIWQCSA-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: 251.33 | Molecular Weight (Monoisotopic): 251.0075 | AlogP: 2.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.93 | CX Basic pKa: ┄ | CX LogP: 2.58 | CX LogD: 0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -1.60 |
| 1. Irvine MW, Patrick GL, Kewney J, Hastings SF, MacKenzie SJ.. (2008) Rhodanine derivatives as novel inhibitors of PDE4., 18 (6): [PMID:18304812] [10.1016/j.bmcl.2008.01.117] |
| 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. Maccari R, Del Corso A, Giglio M, Moschini R, Mura U, Ottanà R.. (2011) In vitro evaluation of 5-arylidene-2-thioxo-4-thiazolidinones active as aldose reductase inhibitors., 21 (1): [PMID:21129963] [10.1016/j.bmcl.2010.11.041] |
| 4. Mendgen T, Steuer C, Klein CD.. (2012) Privileged scaffolds or promiscuous binders: a comparative study on rhodanines and related heterocycles in medicinal chemistry., 55 (2): [PMID:22077389] [10.1021/jm201243p] |
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