| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204789
Max Phase: Preclinical
Molecular Formula: C27H29ClN6O2
Molecular Weight: 505.02
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)CC1
Standard InChI: InChI=1S/C27H29ClN6O2/c1-17(35)33-9-7-18(8-10-33)14-30-23-12-21(13-24-26(23)27(29)32-31-24)20-5-6-25(36)34(16-20)15-19-3-2-4-22(28)11-19/h2-6,11-13,16,18,30H,7-10,14-15H2,1H3,(H3,29,31,32)
Standard InChI Key: KVMZDBZVXUKZOT-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase signal-integrating kinase 2 3518 Activities
MAP kinase-interacting serine/threonine-protein kinase MNK1 2071 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 505.02 | Molecular Weight (Monoisotopic): 504.2041 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.32 | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -1.41 |
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):