| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270289
Max Phase: Preclinical
Molecular Formula: C25H24Cl2N6O
Molecular Weight: 495.41
Associated Items:
Representations
Canonical SMILES: NCC1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)CC1
Standard InChI: InChI=1S/C25H24Cl2N6O/c26-20-2-1-3-21(27)24(20)33-15-30-22-12-23(29-14-19(22)25(33)34)31-17-4-6-18(7-5-17)32-10-8-16(13-28)9-11-32/h1-7,12,14-16H,8-11,13,28H2,(H,29,31)
Standard InChI Key: LQEMYMRRKJIVRE-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: 495.41 | Molecular Weight (Monoisotopic): 494.1389 | AlogP: 5.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.07 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.22 | CX LogP: 4.41 | CX LogD: 1.75 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.40 | Np Likeness Score: -1.23 |
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):