ID: ALA263962
Chembl Id: CHEMBL263962
PubChem CID: 54677943
Max Phase: Preclinical
Molecular Formula: C19H12ClNO3S
Molecular Weight: 369.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1nc2sc(Cl)cc2c(O)c1-c1cccc(Oc2ccccc2)c1
Standard InChI: InChI=1S/C19H12ClNO3S/c20-15-10-14-17(22)16(18(23)21-19(14)25-15)11-5-4-8-13(9-11)24-12-6-2-1-3-7-12/h1-10H,(H2,21,22,23)
Standard InChI Key: HNZIGPPIWHUECJ-UHFFFAOYSA-N
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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: 369.83 | Molecular Weight (Monoisotopic): 369.0226 | AlogP: 5.82 | #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: 9.44 | CX Basic pKa: ┄ | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -0.71 |
| 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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