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ID: ALA3746889
Max Phase: Preclinical
Molecular Formula: C18H19F2N5O4S
Molecular Weight: 439.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NCCCNS(C)(=O)=O)nc21
Standard InChI: InChI=1S/C18H19F2N5O4S/c1-25-16-11(10-22-18(24-16)21-6-3-7-23-30(2,27)28)8-15(17(25)26)29-14-5-4-12(19)9-13(14)20/h4-5,8-10,23H,3,6-7H2,1-2H3,(H,21,22,24)
Standard InChI Key: QSLWILMHBLDNFG-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase 1 5038 Activities
HEK293 82097 Activities
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Associated Targets(non-human)
Mitogen-activated protein kinase 8 32 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 |
|---|
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: 439.44 | Molecular Weight (Monoisotopic): 439.1126 | AlogP: 1.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 115.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.97 | CX Basic pKa: 2.60 | CX LogP: 0.70 | CX LogD: 0.70 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.54 |
References
| 1. Simon-Szabó L, Kokas M, Greff Z, Boros S, Bánhegyi P, Zsákai L, Szántai-Kis C, Vantus T, Mandl J, Bánhegyi G, Vályi-Nagy I, Őrfi L, Ullrich A, Csala M, Kéri G.. (2016) Novel compounds reducing IRS-1 serine phosphorylation for treatment of diabetes., 26 (2): [PMID:26704265] [10.1016/j.bmcl.2015.11.099] |
Source
Source(1):