| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269524
Max Phase: Preclinical
Molecular Formula: C25H30N8OS
Molecular Weight: 490.64
Associated Items:
Representations
Canonical SMILES: Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
Standard InChI: InChI=1S/C25H30N8OS/c1-18-16-19-17-26-25(27-20-8-10-21(11-9-20)32-14-12-31(2)13-15-32)29-24(19)33(18)23-7-5-6-22(28-23)30-35(3,4)34/h5-11,16-17H,12-15H2,1-4H3,(H,26,27,29)
Standard InChI Key: VVPQBKGWIPWVRW-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: 490.64 | Molecular Weight (Monoisotopic): 490.2263 | AlogP: 3.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.96 | CX LogP: 3.70 | CX LogD: 3.03 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -1.60 |
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):