ID: ALA2323364
Chembl Id: CHEMBL2323364
Cas Number: 20760-29-6
PubChem CID: 604195
Max Phase: Preclinical
Molecular Formula: C11H6OS
Molecular Weight: 186.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Sc2cccc3cccc1c23
Standard InChI: InChI=1S/C11H6OS/c12-11-8-5-1-3-7-4-2-6-9(13-11)10(7)8/h1-6H
Standard InChI Key: DCOGILWIIRCRGM-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: 186.24 | Molecular Weight (Monoisotopic): 186.0139 | AlogP: 3.09 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 17.07 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.63 | Np Likeness Score: -0.51 |
| 1. Ferrari S, Ingrami M, Soragni F, Wade RC, Costi MP.. (2013) Ligand-based discovery of N-(1,3-dioxo-1H,3H-benzo[de]isochromen-5-yl)-carboxamide and sulfonamide derivatives as thymidylate synthase A inhibitors., 23 (3): [PMID:23273520] [10.1016/j.bmcl.2012.11.117] |
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