| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270087
Max Phase: Preclinical
Molecular Formula: C26H26Cl2N6O
Molecular Weight: 509.44
Associated Items:
Representations
Canonical SMILES: CN(C)C1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)CC1
Standard InChI: InChI=1S/C26H26Cl2N6O/c1-32(2)18-10-12-33(13-11-18)19-8-6-17(7-9-19)31-24-14-23-20(15-29-24)26(35)34(16-30-23)25-21(27)4-3-5-22(25)28/h3-9,14-16,18H,10-13H2,1-2H3,(H,29,31)
Standard InChI Key: BPGPHDMDOCLZQQ-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: 509.44 | Molecular Weight (Monoisotopic): 508.1545 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.29 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.78 | CX LogP: 4.77 | CX LogD: 2.41 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | 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):