| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272140
Max Phase: Preclinical
Molecular Formula: C32H27N5O3
Molecular Weight: 529.60
Associated Items:
Representations
Canonical SMILES: COc1ccc2ccccc2c1/C=N/NC(=O)c1cc2cc(Nc3cc(C)nc4c(OC)cccc34)ccc2[nH]1
Standard InChI: InChI=1S/C32H27N5O3/c1-19-15-27(24-9-6-10-30(40-3)31(24)34-19)35-22-12-13-26-21(16-22)17-28(36-26)32(38)37-33-18-25-23-8-5-4-7-20(23)11-14-29(25)39-2/h4-18,36H,1-3H3,(H,34,35)(H,37,38)/b33-18+
Standard InChI Key: XAVFQTKGEMPOFJ-DPNNOFEESA-N
Associated Targets(Human)
Nuclear receptor subfamily 4 group A member 1 458 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: 529.60 | Molecular Weight (Monoisotopic): 529.2114 | AlogP: 6.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 6.20 | CX LogP: 5.38 | CX LogD: 5.36 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: -1.29 |
References
| 1. Qin J, Chen X, Liu W, Chen J, Liu W, Xia Y, Li Z, Li M, Wang S, Yuan Q, Qiu Y, Wu Z, Fang M.. (2022) Discovery of 5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)-1H-indole-2-carboxamide derivatives as novel anti-cancer agents targeting Nur77., 244 [PMID:36274272] [10.1016/j.ejmech.2022.114849] |
Source
Source(1):