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ID: ALA5195407
Max Phase: Preclinical
Molecular Formula: C16H16FN5O2S
Molecular Weight: 361.40
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1nc2c(Nc3ccc(F)cc3OC(C)C)ncnc2s1
Standard InChI: InChI=1S/C16H16FN5O2S/c1-8(2)24-11-6-9(17)4-5-10(11)21-13-12-15(20-7-19-13)25-16(22-12)14(23)18-3/h4-8H,1-3H3,(H,18,23)(H,19,20,21)
Standard InChI Key: DPFZKILBVWKIDP-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase signal-integrating kinase 2 3518 Activities
MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
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Eukaryotic translation initation factor 600 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 361.40 | Molecular Weight (Monoisotopic): 361.1009 | AlogP: 3.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: 1.01 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.84 |
References
| 1. Xu W, Kannan S, Verma CS, Nacro K.. (2022) Update on the Development of MNK Inhibitors as Therapeutic Agents., 65 (2.0): [PMID:34533957] [10.1021/acs.jmedchem.1c00368] |
Source
Source(1):