ID: ALA1939076
Max Phase: Preclinical
Molecular Formula: C14H13N3O3S
Molecular Weight: 303.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CCc2cc(S(=O)(=O)Nc3cccnc3)ccc2N1
Standard InChI: InChI=1S/C14H13N3O3S/c18-14-6-3-10-8-12(4-5-13(10)16-14)21(19,20)17-11-2-1-7-15-9-11/h1-2,4-5,7-9,17H,3,6H2,(H,16,18)
Standard InChI Key: DWLBYLGNERHAIR-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: 303.34 | Molecular Weight (Monoisotopic): 303.0678 | AlogP: 1.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.24 | CX Basic pKa: 3.29 | CX LogP: 0.79 | CX LogD: 0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -1.88 |
| 1. PubChem BioAssay data set, |
| 2. Walsh MJ, Brimacombe KR, Veith H, Bougie JM, Daniel T, Leister W, Cantley LC, Israelsen WJ, Vander Heiden MG, Shen M, Auld DS, Thomas CJ, Boxer MB.. (2011) 2-Oxo-N-aryl-1,2,3,4-tetrahydroquinoline-6-sulfonamides as activators of the tumor cell specific M2 isoform of pyruvate kinase., 21 (21): [PMID:21958545] [10.1016/j.bmcl.2011.08.114] |
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