| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282168
Max Phase: Preclinical
Molecular Formula: C24H22ClFN6O
Molecular Weight: 464.93
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(Nc3cc4ncn(-c5c(F)cccc5Cl)c(=O)c4cn3)cc2)CC1
Standard InChI: InChI=1S/C24H22ClFN6O/c1-30-9-11-31(12-10-30)17-7-5-16(6-8-17)29-22-13-21-18(14-27-22)24(33)32(15-28-21)23-19(25)3-2-4-20(23)26/h2-8,13-15H,9-12H2,1H3,(H,27,29)
Standard InChI Key: UHOYAGZHNTUSQG-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase WEE1 1772 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 464.93 | Molecular Weight (Monoisotopic): 464.1528 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.97 | CX LogP: 4.12 | CX LogD: 3.45 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.62 |
References
| 1. Ye Q, Ma J, Wang P, Wang C, Sun M, Zhou Y, Li J, Liu T.. (2023) Discovery of pyrido[4,3-d]pyrimidinone derivatives as novel Wee1 inhibitors., 87 [PMID:37167712] [10.1016/j.bmc.2023.117312] |
Source
Source(1):