ID: ALA383662
Chembl Id: CHEMBL383662
PubChem CID: 54710690
Max Phase: Preclinical
Molecular Formula: C19H13NO3S
Molecular Weight: 335.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1nc2sccc2c(O)c1-c1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C19H13NO3S/c21-17-15-9-10-24-19(15)20-18(22)16(17)12-5-4-8-14(11-12)23-13-6-2-1-3-7-13/h1-11H,(H2,20,21,22)
Standard InChI Key: ZHVOBYUGDXIPLT-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 |
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| Molecular Weight: 335.38 | Molecular Weight (Monoisotopic): 335.0616 | AlogP: 5.17 | #Rotatable Bonds: 3 |
| 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: 9.62 | CX Basic pKa: ┄ | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -0.76 |
| 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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