| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280012
Max Phase: Preclinical
Molecular Formula: C24H28N8O2
Molecular Weight: 460.54
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)[nH]n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
Standard InChI: InChI=1S/C24H28N8O2/c1-24(2,34)19-5-4-6-20(27-19)32-21-18(22(33)29-32)15-25-23(28-21)26-16-7-9-17(10-8-16)31-13-11-30(3)12-14-31/h4-10,15,34H,11-14H2,1-3H3,(H,29,33)(H,25,26,28)
Standard InChI Key: FASYQNVBURRMKN-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PLK1 28605 Activities
Serine/threonine-protein kinase WEE1 1772 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: 460.54 | Molecular Weight (Monoisotopic): 460.2335 | AlogP: 2.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.20 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.09 | CX Basic pKa: 7.96 | CX LogP: 0.64 | CX LogD: 0.73 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: -1.37 |
References
| 1. Guler S, DiPoto MC, Crespo A, Caldwell R, Doerfel B, Grossmann N, Ho K, Huck B, Jones CC, Lan R, Musil D, Potnick J, Schilke H, Sherer B, Simon S, Sirrenberg C, Zhang Z, Liu-Bujalski L.. (2023) Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression., 14 (5): [PMID:37197456] [10.1021/acsmedchemlett.2c00481] |
Source
Source(1):