| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4635777
Max Phase: Preclinical
Molecular Formula: C14H12N4O
Molecular Weight: 252.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cccc2[nH]c(-c3ccncc3)nc12
Standard InChI: InChI=1S/C14H12N4O/c1-15-14(19)10-3-2-4-11-12(10)18-13(17-11)9-5-7-16-8-6-9/h2-8H,1H3,(H,15,19)(H,17,18)
Standard InChI Key: NCDPXQNZHDOIDS-UHFFFAOYSA-N
Associated Targets(Human)
Protein kinase N2 1991 Activities
Protein kinase N1 787 Activities
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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: 252.28 | Molecular Weight (Monoisotopic): 252.1011 | AlogP: 1.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.28 | CX Basic pKa: 4.42 | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -1.23 |
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):