| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4636367
Max Phase: Preclinical
Molecular Formula: C16H14N4O3
Molecular Weight: 310.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)Cn1c(-c2ccncc2)nc2c(C(N)=O)cccc21
Standard InChI: InChI=1S/C16H14N4O3/c1-23-13(21)9-20-12-4-2-3-11(15(17)22)14(12)19-16(20)10-5-7-18-8-6-10/h2-8H,9H2,1H3,(H2,17,22)
Standard InChI Key: JZAKGIXPCUQOIV-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: 310.31 | Molecular Weight (Monoisotopic): 310.1066 | AlogP: 1.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.30 | CX LogP: 0.76 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.13 |
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):