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ID: ALA197860
Max Phase: Preclinical
Molecular Formula: C9H12NO6PS
Molecular Weight: 293.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCP(=O)(O)O)NS(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C9H12NO6PS/c11-9(6-7-17(12,13)14)10-18(15,16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)
Standard InChI Key: QRFARXVZKHWJGB-UHFFFAOYSA-N
Associated Targets(non-human)
Fructose-bisphosphate aldolase A 247 Activities
Fructose-bisphosphate aldolase class 2 7 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: 293.24 | Molecular Weight (Monoisotopic): 293.0123 | AlogP: 0.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.77 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.80 | CX Basic pKa: | CX LogP: -0.63 | CX LogD: -4.05 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -0.62 |
References
| 1. Gavalda S, Braga R, Dax C, Vigroux A, Blonski C.. (2005) N-Sulfonyl hydroxamate derivatives as inhibitors of class II fructose-1,6-diphosphate aldolase., 15 (24): [PMID:16236509] [10.1016/j.bmcl.2005.09.006] |
Source
Source(1):