| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279737
Max Phase: Preclinical
Molecular Formula: C33H42N8O
Molecular Weight: 566.75
Associated Items:
Representations
Canonical SMILES: CN1CCN(C2CCN(c3ccc(Nc4ncc5cc(C6CC6)n(-c6cccc(C(C)(C)O)n6)c5n4)cc3)CC2)CC1
Standard InChI: InChI=1S/C33H42N8O/c1-33(2,42)29-5-4-6-30(36-29)41-28(23-7-8-23)21-24-22-34-32(37-31(24)41)35-25-9-11-26(12-10-25)39-15-13-27(14-16-39)40-19-17-38(3)18-20-40/h4-6,9-12,21-23,27,42H,7-8,13-20H2,1-3H3,(H,34,35,37)
Standard InChI Key: DXNXXWSBKNTVFP-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 |
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Properties
| Molecular Weight: 566.75 | Molecular Weight (Monoisotopic): 566.3482 | AlogP: 4.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.58 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 8.57 | CX LogP: 4.81 | CX LogD: 3.62 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.33 | Np Likeness Score: -1.17 |
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):