ID: ALA382307
Chembl Id: CHEMBL382307
PubChem CID: 54679836
Max Phase: Preclinical
Molecular Formula: C25H24ClNO3S
Molecular Weight: 453.99
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCc1c(Cl)sc2nc(O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
Standard InChI: InChI=1S/C25H24ClNO3S/c1-2-3-4-8-14-19-21-22(28)20(24(29)27-25(21)31-23(19)26)16-10-9-13-18(15-16)30-17-11-6-5-7-12-17/h5-7,9-13,15H,2-4,8,14H2,1H3,(H2,27,28,29)
Standard InChI Key: MNBLFRBFZLPHFR-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: 453.99 | Molecular Weight (Monoisotopic): 453.1165 | AlogP: 7.94 | #Rotatable Bonds: 8 |
| 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: 9.38 | CX Basic pKa: ┄ | CX LogP: 8.64 | CX LogD: 8.64 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -0.30 |
| 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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