| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796379
Max Phase: Preclinical
Molecular Formula: C23H24N6O2
Molecular Weight: 416.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1Nc1ncc3c(n1)-c1ccc(C)cc1NC(=O)N3)CN(C)CC2
Standard InChI: InChI=1S/C23H24N6O2/c1-13-4-5-16-17(8-13)26-23(30)27-19-11-24-22(28-21(16)19)25-18-9-15-12-29(2)7-6-14(15)10-20(18)31-3/h4-5,8-11H,6-7,12H2,1-3H3,(H,24,25,28)(H2,26,27,30)
Standard InChI Key: GXWVHVUBHRTGRA-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine kinase non-receptor protein 2 2836 Activities
Associated Targets(non-human)
BaF3 4657 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 416.49 | Molecular Weight (Monoisotopic): 416.1961 | AlogP: 4.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 7.79 | CX LogP: 3.71 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -0.75 |
References
| 1. Li Z,Powell CE,Groendyke BJ,Gero TW,Feru F,Feutrill J,Chen B,Li B,Szabo H,Gray NS,Scott DA. (2020) Discovery of a series of benzopyrimidodiazepinone TNK2 inhibitors via scaffold morphing., 30 (19): [PMID:32739400] [10.1016/j.bmcl.2020.127456] |
Source
Source(1):