| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208324
Max Phase: Preclinical
Molecular Formula: C12H11N3O
Molecular Weight: 213.24
Associated Items:
Representations
Canonical SMILES: O=C1NCCc2[nH]c(-c3ccccn3)cc21
Standard InChI: InChI=1S/C12H11N3O/c16-12-8-7-11(10-3-1-2-5-13-10)15-9(8)4-6-14-12/h1-3,5,7,15H,4,6H2,(H,14,16)
Standard InChI Key: LFFASNSONZIWBB-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 |
|---|
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: 213.24 | Molecular Weight (Monoisotopic): 213.0902 | AlogP: 1.36 | #Rotatable Bonds: 1 |
| 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: 11.70 | CX Basic pKa: 4.08 | CX LogP: 0.59 | CX LogD: 0.59 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -0.60 |
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):