| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205796
Max Phase: Preclinical
Molecular Formula: C26H28F3N5O4S
Molecular Weight: 563.60
Associated Items:
Representations
Canonical SMILES: CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)C(F)(F)F
Standard InChI: InChI=1S/C26H28F3N5O4S/c1-33(2)10-5-11-38-23-20(32-39(36,37)26(27,28)29)13-17(14-31-23)16-6-7-19-18(12-16)22-21(15-30-19)34(3)24(35)25(22)8-4-9-25/h6-7,12-15,32H,4-5,8-11H2,1-3H3
Standard InChI Key: WEEIJHAKEWVFES-UHFFFAOYSA-N
Associated Targets(Human)
DNA-dependent protein kinase 1929 Activities
Serine-protein kinase ATM 4198 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 |
|---|
Properties
| Molecular Weight: 563.60 | Molecular Weight (Monoisotopic): 563.1814 | AlogP: 4.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.73 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.86 | CX Basic pKa: 9.26 | CX LogP: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.41 | Np Likeness Score: -0.77 |
References
| 1. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z.. (2022) Recent advances in DDR (DNA damage response) inhibitors for cancer therapy., 230 [PMID:35051747] [10.1016/j.ejmech.2022.114109] |
Source
Source(1):