ID: ALA202705
Chembl Id: CHEMBL202705
PubChem CID: 54680888
Max Phase: Preclinical
Molecular Formula: C25H22ClNO3S
Molecular Weight: 451.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1nc2sc(Cl)c(C3CCCCC3)c2c(O)c1-c1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C25H22ClNO3S/c26-23-19(15-8-3-1-4-9-15)21-22(28)20(24(29)27-25(21)31-23)16-10-7-13-18(14-16)30-17-11-5-2-6-12-17/h2,5-7,10-15H,1,3-4,8-9H2,(H2,27,28,29)
Standard InChI Key: FCZVLCJHLGQCPR-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: 451.98 | Molecular Weight (Monoisotopic): 451.1009 | AlogP: 7.87 | #Rotatable Bonds: 4 |
| 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: 8.02 | CX LogD: 8.01 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -0.38 |
| 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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