| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646744
Max Phase: Preclinical
Molecular Formula: C12H8N4O2
Molecular Weight: 240.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc2[nH]c(-c3ccncc3)nc12
Standard InChI: InChI=1S/C12H8N4O2/c17-16(18)10-3-1-2-9-11(10)15-12(14-9)8-4-6-13-7-5-8/h1-7H,(H,14,15)
Standard InChI Key: CMACQEDRXGKRBA-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 |
|---|
Properties
| Molecular Weight: 240.22 | Molecular Weight (Monoisotopic): 240.0647 | AlogP: 2.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: 4.12 | CX LogP: 2.01 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.55 | Np Likeness Score: -1.37 |
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):