| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278751
Max Phase: Preclinical
Molecular Formula: C27H34N8OS
Molecular Weight: 518.69
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
Standard InChI: InChI=1S/C27H34N8OS/c1-19(2)23-17-20-18-28-27(29-21-9-11-22(12-10-21)34-15-13-33(3)14-16-34)31-26(20)35(23)25-8-6-7-24(30-25)32-37(4,5)36/h6-12,17-19H,13-16H2,1-5H3,(H,28,29,31)
Standard InChI Key: RVQVPQBWEJOKOX-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 |
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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: 518.69 | Molecular Weight (Monoisotopic): 518.2576 | AlogP: 4.79 | #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: 7.96 | CX LogP: 4.58 | CX LogD: 3.92 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: -1.34 |
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):