| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5175087
Max Phase: Preclinical
Molecular Formula: C18H15N3O
Molecular Weight: 289.34
Associated Items:
Representations
Canonical SMILES: O=C1NC(c2ccccc2)Cc2[nH]c(-c3ccncc3)cc21
Standard InChI: InChI=1S/C18H15N3O/c22-18-14-10-15(13-6-8-19-9-7-13)20-17(14)11-16(21-18)12-4-2-1-3-5-12/h1-10,16,20H,11H2,(H,21,22)
Standard InChI Key: GRXTWQXVRAIPAQ-UHFFFAOYSA-N
Associated Targets(Human)
Protein kinase N2 1991 Activities
Protein kinase N1 787 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 |
|---|
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: 289.34 | Molecular Weight (Monoisotopic): 289.1215 | AlogP: 3.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.66 | CX Basic pKa: 5.14 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.10 |
References
| 1. Scott F, Fala AM, Takarada JE, Ficu MP, Pennicott LE, Reuillon TD, Couñago RM, Massirer KB, Elkins JM, Ward SE.. (2022) Development of dihydropyrrolopyridinone-based PKN2/PRK2 chemical tools to enable drug discovery., 60 [PMID:35104640] [10.1016/j.bmcl.2022.128588] |
Source
Source(1):