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ID: ALA1911368
Max Phase: Preclinical
Molecular Formula: C23H23F3N2O6S
Molecular Weight: 512.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(CNS(=O)(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
Standard InChI: InChI=1S/C23H23F3N2O6S/c1-13(2)34-16-7-5-6-14(8-16)22(29)21-18-10-20(33-4)19(32-3)9-17(18)15(11-27-21)12-28-35(30,31)23(24,25)26/h5-11,13,28H,12H2,1-4H3
Standard InChI Key: SQOFJIGIVHYGSA-UHFFFAOYSA-N
Associated Targets(Human)
GFPT1 Tchem Glucosamine--fructose-6-phosphate aminotransferase [isomerizing] 1 (9 Activities)
Caco-2 (12174 Activities)
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Associated Targets(non-human)
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: 512.51 | Molecular Weight (Monoisotopic): 512.1229 | AlogP: 4.21 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.82 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.76 | CX Basic pKa: 3.47 | CX LogP: 4.44 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -0.73 |
References
| 1. Qian Y, Ahmad M, Chen S, Gillespie P, Le N, Mennona F, Mischke S, So SS, Wang H, Burghardt C, Tannu S, Conde-Knape K, Kochan J, Bolin D.. (2011) Discovery of 1-arylcarbonyl-6,7-dimethoxyisoquinoline derivatives as glutamine fructose-6-phosphate amidotransferase (GFAT) inhibitors., 21 (21): [PMID:21958546] [10.1016/j.bmcl.2011.09.009] |
Source
Source(1):