ID: ALA203209
Chembl Id: CHEMBL203209
PubChem CID: 54685063
Max Phase: Preclinical
Molecular Formula: C23H21NO3S
Molecular Weight: 391.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C)c1csc2nc(O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
Standard InChI: InChI=1S/C23H21NO3S/c1-3-14(2)18-13-28-23-20(18)21(25)19(22(26)24-23)15-8-7-11-17(12-15)27-16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H2,24,25,26)
Standard InChI Key: CWXWIWQFHCZDQW-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: 391.49 | Molecular Weight (Monoisotopic): 391.1242 | AlogP: 6.68 | #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: 9.55 | CX Basic pKa: ┄ | CX LogP: 6.82 | CX LogD: 6.82 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -0.54 |
| 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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