| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5205827
Max Phase: Preclinical
Molecular Formula: C18H21N3O3
Molecular Weight: 327.38
Associated Items:
Representations
Canonical SMILES: c1cc2c(cn1)Oc1ccc3cc1N2CCCNCCOCCO3
Standard InChI: InChI=1S/C18H21N3O3/c1-5-19-7-9-22-10-11-23-14-2-3-17-16(12-14)21(8-1)15-4-6-20-13-18(15)24-17/h2-4,6,12-13,19H,1,5,7-11H2
Standard InChI Key: AUGDQFMAHYTENJ-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: 327.38 | Molecular Weight (Monoisotopic): 327.1583 | AlogP: 2.71 | #Rotatable Bonds: 0 |
| Polar Surface Area: 55.85 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 1.27 | CX LogD: -0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -0.41 |
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):