ID: ALA199848
Chembl Id: CHEMBL199848
PubChem CID: 54677958
Max Phase: Preclinical
Molecular Formula: C22H18ClNO3S
Molecular Weight: 411.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1c(Cl)sc2nc(O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
Standard InChI: InChI=1S/C22H18ClNO3S/c1-2-7-16-18-19(25)17(21(26)24-22(18)28-20(16)23)13-8-6-11-15(12-13)27-14-9-4-3-5-10-14/h3-6,8-12H,2,7H2,1H3,(H2,24,25,26)
Standard InChI Key: HWSUCPCXFDKGML-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 411.91 | Molecular Weight (Monoisotopic): 411.0696 | AlogP: 6.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.38 | CX Basic pKa: ┄ | CX LogP: 7.31 | CX LogD: 7.30 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -0.49 |
| 1. Buchstaller HP, Siebert CD, Steinmetz R, Frank I, Berger ML, Gottschlich R, Leibrock J, Krug M, Steinhilber D, Noe CR.. (2006) Synthesis of thieno[2,3-b]pyridinones acting as cytoprotectants and as inhibitors of [3H]glycine binding to the N-methyl-D-aspartate (NMDA) receptor., 49 (3): [PMID:16451052] [10.1021/jm0503493] |
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