| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280408
Max Phase: Preclinical
Molecular Formula: C26H23Cl2F3N6O
Molecular Weight: 563.41
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2C(F)(F)F)C[C@H](C)N1
Standard InChI: InChI=1S/C26H23Cl2F3N6O/c1-14-11-36(12-15(2)34-14)22-7-6-16(8-18(22)26(29,30)31)35-23-9-21-17(10-32-23)25(38)37(13-33-21)24-19(27)4-3-5-20(24)28/h3-10,13-15,34H,11-12H2,1-2H3,(H,32,35)/t14-,15+
Standard InChI Key: SJZRVAVYULJDDT-GASCZTMLSA-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: 563.41 | Molecular Weight (Monoisotopic): 562.1262 | AlogP: 6.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.08 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.04 | CX LogP: 5.91 | CX LogD: 4.27 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -1.08 |
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):