| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762595
Max Phase: Preclinical
Molecular Formula: C24H27N7O2
Molecular Weight: 445.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1cc(C)ccc1NC(=O)N2
Standard InChI: InChI=1S/C24H27N7O2/c1-15-4-6-18-17(12-15)22-20(28-24(32)27-18)14-25-23(29-22)26-19-7-5-16(13-21(19)33-3)31-10-8-30(2)9-11-31/h4-7,12-14H,8-11H2,1-3H3,(H,25,26,29)(H2,27,28,32)
Standard InChI Key: NXCQFZYPAWGNKP-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: 445.53 | Molecular Weight (Monoisotopic): 445.2226 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.78 | CX Basic pKa: 7.84 | CX LogP: 3.68 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -1.22 |
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):