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ID: ALA201440
Max Phase: Preclinical
Molecular Formula: C22H18ClNO3S
Molecular Weight: 411.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1c(Cl)sc2nc(O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
Standard InChI: InChI=1S/C22H18ClNO3S/c1-12(2)16-18-19(25)17(21(26)24-22(18)28-20(16)23)13-7-6-10-15(11-13)27-14-8-4-3-5-9-14/h3-12H,1-2H3,(H2,24,25,26)
Standard InChI Key: QNBWBOVXXZTOCG-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate NMDA receptor 6467 Activities
L cells 98 Activities
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Plasma 10718 Activities
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Rattus norvegicus 775804 Activities
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Mus musculus 284745 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 411.91 | Molecular Weight (Monoisotopic): 411.0696 | AlogP: 6.94 | #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: 7.15 | CX LogD: 7.14 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -0.39 |
References
| 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] |
Source
Source(1):