ID: ALA201059
Chembl Id: CHEMBL201059
PubChem CID: 54705625
Max Phase: Preclinical
Molecular Formula: C21H17NO4S
Molecular Weight: 379.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCc1csc2nc(O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
Standard InChI: InChI=1S/C21H17NO4S/c1-25-11-14-12-27-21-18(14)19(23)17(20(24)22-21)13-6-5-9-16(10-13)26-15-7-3-2-4-8-15/h2-10,12H,11H2,1H3,(H2,22,23,24)
Standard InChI Key: ACKNMTGYIUUOPJ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 379.44 | Molecular Weight (Monoisotopic): 379.0878 | AlogP: 5.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.45 | CX Basic pKa: ┄ | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -0.60 |
| 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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