| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4645636
Max Phase: Preclinical
Molecular Formula: C14H12N4O2
Molecular Weight: 268.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccn1
Standard InChI: InChI=1S/C14H12N4O2/c1-20-11-7-8(5-6-16-11)14-17-10-4-2-3-9(13(15)19)12(10)18-14/h2-7H,1H3,(H2,15,19)(H,17,18)
Standard InChI Key: RVDXXLOGIBGQMO-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: 268.28 | Molecular Weight (Monoisotopic): 268.0960 | AlogP: 1.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 4.01 | CX LogP: 1.35 | CX LogD: 1.35 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -1.06 |
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):