| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792672
Max Phase: Preclinical
Molecular Formula: C25H29N7O2
Molecular Weight: 459.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1Nc1ncc2c(n1)-c1ccc(C)cc1NC(=O)N2
Standard InChI: InChI=1S/C25H29N7O2/c1-14-5-7-18-20(9-14)29-25(33)30-21-11-26-24(31-23(18)21)28-19-8-6-17(10-22(19)34-4)32-12-15(2)27-16(3)13-32/h5-11,15-16,27H,12-13H2,1-4H3,(H,26,28,31)(H2,29,30,33)/t15-,16+
Standard InChI Key: YEUMCRKFUPOKOM-IYBDPMFKSA-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: 459.55 | Molecular Weight (Monoisotopic): 459.2383 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.44 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.72 | CX Basic pKa: 9.08 | CX LogP: 4.13 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -0.94 |
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):