| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270629
Max Phase: Preclinical
Molecular Formula: C26H24Cl2N6O
Molecular Weight: 507.43
Associated Items:
Representations
Canonical SMILES: O=c1c2cnc(Nc3ccc(N4CCN(C5CC5)CC4)cc3)cc2ncn1-c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C26H24Cl2N6O/c27-21-2-1-3-22(28)25(21)34-16-30-23-14-24(29-15-20(23)26(34)35)31-17-4-6-18(7-5-17)32-10-12-33(13-11-32)19-8-9-19/h1-7,14-16,19H,8-13H2,(H,29,31)
Standard InChI Key: QNDLUSCGSBUDES-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: 507.43 | Molecular Weight (Monoisotopic): 506.1389 | AlogP: 5.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.03 | CX LogP: 5.05 | CX LogD: 4.33 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -1.34 |
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):