| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267336
Max Phase: Preclinical
Molecular Formula: C26H26Cl2N6O2
Molecular Weight: 525.44
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2cc3ncn(-c4c(Cl)cccc4Cl)c(=O)c3cn2)ccc1N1C[C@@H](C)N[C@@H](C)C1
Standard InChI: InChI=1S/C26H26Cl2N6O2/c1-15-12-33(13-16(2)31-15)22-8-7-17(9-23(22)36-3)32-24-10-21-18(11-29-24)26(35)34(14-30-21)25-19(27)5-4-6-20(25)28/h4-11,14-16,31H,12-13H2,1-3H3,(H,29,32)/t15-,16+
Standard InChI Key: ONMKMGCMNMPNAR-IYBDPMFKSA-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: 525.44 | Molecular Weight (Monoisotopic): 524.1494 | AlogP: 5.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.31 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.05 | CX LogP: 4.88 | CX LogD: 3.23 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -1.00 |
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):