| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176563
Max Phase: Preclinical
Molecular Formula: C26H26ClN7O
Molecular Weight: 488.00
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(Nc3cc4c(cn3)C(=O)N(c3ccccc3Cl)C3=NCCN34)cc2)CC1
Standard InChI: InChI=1S/C26H26ClN7O/c1-31-12-14-32(15-13-31)19-8-6-18(7-9-19)30-24-16-23-20(17-29-24)25(35)34(26-28-10-11-33(23)26)22-5-3-2-4-21(22)27/h2-9,16-17H,10-15H2,1H3,(H,29,30)
Standard InChI Key: YMFAKANURAVFGL-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1299 3248 Activities
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: 488.00 | Molecular Weight (Monoisotopic): 487.1887 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.01 | CX LogP: 4.24 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.60 | Np Likeness Score: -1.40 |
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):