| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282382
Max Phase: Preclinical
Molecular Formula: C27H31FN8OS
Molecular Weight: 534.67
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(Nc3ncc4cc(C5CC5)n(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc2F)CC1
Standard InChI: InChI=1S/C27H31FN8OS/c1-34-11-13-35(14-12-34)22-10-9-20(16-21(22)28)30-27-29-17-19-15-23(18-7-8-18)36(26(19)32-27)25-6-4-5-24(31-25)33-38(2,3)37/h4-6,9-10,15-18H,7-8,11-14H2,1-3H3,(H,29,30,32)
Standard InChI Key: VBDKRBWTFAWENX-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase WEE1 1772 Activities
NCI-H1299 3248 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 534.67 | Molecular Weight (Monoisotopic): 534.2326 | AlogP: 4.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.25 | CX LogP: 4.26 | CX LogD: 4.03 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -1.50 |
References
| 1. Chen C, Wang Y, Hu MQ, Li H, Chen X, Qiang G, Sun Y, Zhu Y, Li B.. (2022) Discovery of pyrrolo[2,3-d]pyrimidine-based molecules as a Wee1 inhibitor template., 75 [PMID:36075370] [10.1016/j.bmcl.2022.128973] |
Source
Source(1):