ID: ALA201795
Chembl Id: CHEMBL201795
PubChem CID: 54725397
Max Phase: Preclinical
Molecular Formula: C23H20ClNO3S
Molecular Weight: 425.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C)c1c(Cl)sc2nc(O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
Standard InChI: InChI=1S/C23H20ClNO3S/c1-3-13(2)17-19-20(26)18(22(27)25-23(19)29-21(17)24)14-8-7-11-16(12-14)28-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H2,25,26,27)
Standard InChI Key: JHCBATBSFYHDSP-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: 425.94 | Molecular Weight (Monoisotopic): 425.0852 | AlogP: 7.33 | #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: 9.37 | CX Basic pKa: ┄ | CX LogP: 7.59 | CX LogD: 7.59 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -0.41 |
| 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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