| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268165
Max Phase: Preclinical
Molecular Formula: C26H31ClN2O3S
Molecular Weight: 487.07
Associated Items:
Representations
Canonical SMILES: O=C1NSCCOCCCCCCN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32
Standard InChI: InChI=1S/C26H31ClN2O3S/c27-21-6-7-22-19(15-21)9-10-26(22)17-29-11-3-1-2-4-12-31-13-14-33-28-25(30)20-5-8-24(32-18-26)23(29)16-20/h5-8,15-16H,1-4,9-14,17-18H2,(H,28,30)/t26-/m0/s1
Standard InChI Key: JAKDEPNXIRFXBV-SANMLTNESA-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: 487.07 | Molecular Weight (Monoisotopic): 486.1744 | AlogP: 5.39 | #Rotatable Bonds: 0 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.02 | CX Basic pKa: 3.69 | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -0.35 |
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):