| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182649
Max Phase: Preclinical
Molecular Formula: C21H26N2O4S
Molecular Weight: 402.52
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
Standard InChI: InChI=1S/C21H26N2O4S/c1-14(24)23-11-10-15-12-17(7-8-18(15)23)22-28(25,26)20-13-16(21(2,3)4)6-9-19(20)27-5/h6-9,12-13,22H,10-11H2,1-5H3
Standard InChI Key: XPPNYQVOSCSGKI-UHFFFAOYSA-N
Associated Targets(Human)
TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 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: 402.52 | Molecular Weight (Monoisotopic): 402.1613 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.08 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.85 | Np Likeness Score: -1.74 |
References
| 1. Xiang Q, Luo G, Zhang C, Hu Q, Wang C, Wu T, Xu H, Hu J, Zhuang X, Zhang M, Wu S, Xu J, Zhang Y, Liu J, Xu Y.. (2022) Discovery, optimization and evaluation of 1-(indolin-1-yl)ethan-1-ones as novel selective TRIM24/BRPF1 bromodomain inhibitors., 236 [PMID:35385803] [10.1016/j.ejmech.2022.114311] |
Source
Source(1):