| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638916
Max Phase: Preclinical
Molecular Formula: C15H13N3O2
Molecular Weight: 267.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1
Standard InChI: InChI=1S/C15H13N3O2/c1-2-20-15(19)11-3-4-12-13(9-11)18-14(17-12)10-5-7-16-8-6-10/h3-9H,2H2,1H3,(H,17,18)
Standard InChI Key: QNQJZNBSQQSQNP-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: Unknown | 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: 267.29 | Molecular Weight (Monoisotopic): 267.1008 | AlogP: 2.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.67 | CX Basic pKa: 4.39 | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -1.24 |
References
| 1. Scott F, Fala AM, Pennicott LE, Reuillon TD, Massirer KB, Elkins JM, Ward SE.. (2020) Development of 2-(4-pyridyl)-benzimidazoles as PKN2 chemical tools to probe cancer., 30 (8): [PMID:32085971] [10.1016/j.bmcl.2020.127040] |
Source
Source(1):