| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276025
Max Phase: Preclinical
Molecular Formula: C21H13Cl3N4O5S
Molecular Weight: 539.78
Associated Items:
Representations
Canonical SMILES: O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
Standard InChI: InChI=1S/C21H13Cl3N4O5S/c22-15-7-5-12(9-17(15)24)11-27-18-4-2-1-3-14(18)20(25-27)21(29)26-34(32,33)13-6-8-16(23)19(10-13)28(30)31/h1-10H,11H2,(H,26,29)
Standard InChI Key: ROBFCRSYCFKWMV-UHFFFAOYSA-N
Associated Targets(Human)
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 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: 539.78 | Molecular Weight (Monoisotopic): 537.9672 | AlogP: 5.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.20 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 5.73 | CX LogD: 4.79 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -1.90 |
References
| 1. Wan Y, Fang G, Chen H, Deng X, Tang Z.. (2021) Sulfonamide derivatives as potential anti-cancer agents and their SARs elucidation., 226 [PMID:34530384] [10.1016/j.ejmech.2021.113837] |
Source
Source(1):