| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4647033
Max Phase: Preclinical
Molecular Formula: C13H9BrN4O
Molecular Weight: 317.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cc(Br)cc2[nH]c(-c3ccncc3)nc12
Standard InChI: InChI=1S/C13H9BrN4O/c14-8-5-9(12(15)19)11-10(6-8)17-13(18-11)7-1-3-16-4-2-7/h1-6H,(H2,15,19)(H,17,18)
Standard InChI Key: MFMOSBDEOQIGBY-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 |
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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: 317.15 | Molecular Weight (Monoisotopic): 315.9960 | AlogP: 2.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.66 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.04 | CX Basic pKa: 4.41 | CX LogP: 1.69 | CX LogD: 1.68 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.97 |
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):