| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5084874
Max Phase: Preclinical
Molecular Formula: C23H20N2O9S
Molecular Weight: 500.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc1)OCO2
Standard InChI: InChI=1S/C23H20N2O9S/c1-24(35(29,30)17-10-8-16(9-11-17)25(27)28)15-6-4-14(5-7-15)20-18(23(26)32-3)12-19-21(22(20)31-2)34-13-33-19/h4-12H,13H2,1-3H3
Standard InChI Key: XXAAJWPIFXPQJM-UHFFFAOYSA-N
Associated Targets(Human)
SK-HEP1 1155 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 500.49 | Molecular Weight (Monoisotopic): 500.0890 | AlogP: 3.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 134.51 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -0.66 |
References
| 1. Zhou Z, Li Y, Ma X, Cao B, Peng T, Sheng Y, Peng H, Li R, Cao Y, Xi R, Li F, Wang M, Sun H, Zhang G, Zhang H, Hu K, Xiao W, Wang F.. (2021) Identification of a Novel TAR RNA-Binding Protein 2 Modulator with Potential Therapeutic Activity against Hepatocellular Carcinoma., 64 (11.0): [PMID:34038111] [10.1021/acs.jmedchem.1c00018] |
Source
Source(1):