| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281278
Max Phase: Preclinical
Molecular Formula: C26H31N7O
Molecular Weight: 457.58
Associated Items:
Representations
Canonical SMILES: Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
Standard InChI: InChI=1S/C26H31N7O/c1-18-16-19-17-27-25(28-20-8-10-21(11-9-20)32-14-12-31(4)13-15-32)30-24(19)33(18)23-7-5-6-22(29-23)26(2,3)34/h5-11,16-17,34H,12-15H2,1-4H3,(H,27,28,30)
Standard InChI Key: FBTBZRBTLWOLIA-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 |
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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: 457.58 | Molecular Weight (Monoisotopic): 457.2590 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.34 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 7.96 | CX LogP: 4.36 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -1.45 |
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):