| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266656
Max Phase: Preclinical
Molecular Formula: C25H26Cl2N6O
Molecular Weight: 497.43
Associated Items:
Representations
Canonical SMILES: CN(C)CCCN(C)c1ccc(Nc2cc3ncn(-c4c(Cl)cccc4Cl)c(=O)c3cn2)cc1
Standard InChI: InChI=1S/C25H26Cl2N6O/c1-31(2)12-5-13-32(3)18-10-8-17(9-11-18)30-23-14-22-19(15-28-23)25(34)33(16-29-22)24-20(26)6-4-7-21(24)27/h4,6-11,14-16H,5,12-13H2,1-3H3,(H,28,30)
Standard InChI Key: KECMKLBLNFVCOR-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: 497.43 | Molecular Weight (Monoisotopic): 496.1545 | AlogP: 5.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.29 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 4.82 | CX LogD: 2.83 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -1.35 |
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):