| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267186
Max Phase: Preclinical
Molecular Formula: C26H30FN7O2S
Molecular Weight: 523.64
Associated Items:
Representations
Canonical SMILES: CCCc1c(F)c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
Standard InChI: InChI=1S/C26H30FN7O2S/c1-4-6-21-24(27)20-17-28-26(29-18-9-11-19(12-10-18)33-13-15-36-16-14-33)31-25(20)34(21)23-8-5-7-22(30-23)32-37(2,3)35/h5,7-12,17H,4,6,13-16H2,1-3H3,(H,28,29,31)
Standard InChI Key: JCQRJIYNJGYHOZ-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: 523.64 | Molecular Weight (Monoisotopic): 523.2166 | AlogP: 4.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.53 | 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: 3.13 | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.37 | Np Likeness Score: -1.53 |
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):