| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5189982
Max Phase: Preclinical
Molecular Formula: C20H25N3O2
Molecular Weight: 339.44
Associated Items:
Representations
Canonical SMILES: c1cc2c(cn1)Oc1ccc3cc1N2CCCCNCCCCCO3
Standard InChI: InChI=1S/C20H25N3O2/c1-2-9-21-10-3-4-12-23-17-8-11-22-15-20(17)25-19-7-6-16(14-18(19)23)24-13-5-1/h6-8,11,14-15,21H,1-5,9-10,12-13H2
Standard InChI Key: JKNXNNVHPARBBS-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM1 9629 Activities
MDA-MB-231 73002 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: | 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: 339.44 | Molecular Weight (Monoisotopic): 339.1947 | AlogP: 4.26 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.62 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.75 | CX LogP: 2.85 | CX LogD: -0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -0.21 |
References
| 1. Xu J, Shen C, Xie Y, Qiu B, Ren X, Zhou Y, Li G, Zheng G, Huang N.. (2022) Design, synthesis, and bioactivity evaluation of macrocyclic benzo[b]pyrido[4,3-e][1,4]oxazine derivatives as novel Pim-1 kinase inhibitors., 72 [PMID:35779826] [10.1016/j.bmcl.2022.128874] |
Source
Source(1):