| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4076500
Max Phase: Preclinical
Molecular Formula: C18H18FN3O4S2
Molecular Weight: 423.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC(O)CC4)s3)cc12
Standard InChI: InChI=1S/C18H18FN3O4S2/c19-14-9-11-3-6-20-18(24)13(11)10-15(14)21-28(25,26)17-2-1-16(27-17)22-7-4-12(23)5-8-22/h1-3,6,9-10,12,21,23H,4-5,7-8H2,(H,20,24)
Standard InChI Key: MWEDPYZRXWIRNI-UHFFFAOYSA-N
Associated Targets(Human)
AICAR transformylase 241 Activities
Associated Targets(non-human)
Plasma 6361 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 423.49 | Molecular Weight (Monoisotopic): 423.0723 | AlogP: 2.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.55 | CX Basic pKa: | CX LogP: 1.49 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.33 |
References
| 1. Fales KR, Njoroge FG, Brooks HB, Thibodeaux S, Torrado A, Si C, Toth JL, Mc Cowan JR, Roth KD, Thrasher KJ, Frimpong K, Lee MR, Dally RD, Shepherd TA, Durham TB, Margolis BJ, Wu Z, Wang Y, Atwell S, Wang J, Hui YH, Meier TI, Konicek SA, Geeganage S.. (2017) Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model., 60 (23): [PMID:29072452] [10.1021/acs.jmedchem.7b01046] |
Source
Source(1):