| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA521427
Max Phase: Preclinical
Molecular Formula: C26H26N4O4S
Molecular Weight: 490.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CC(=O)Nc1ccc(N2CCSCC2)c([N+](=O)[O-])c1)C(=O)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C26H26N4O4S/c1-28(26(32)21-9-7-20(8-10-21)19-5-3-2-4-6-19)18-25(31)27-22-11-12-23(24(17-22)30(33)34)29-13-15-35-16-14-29/h2-12,17H,13-16,18H2,1H3,(H,27,31)
Standard InChI Key: TUYNZLREPSCMCV-UHFFFAOYSA-N
Associated Targets(Human)
Apoptosis regulator Bcl-W 121 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 490.59 | Molecular Weight (Monoisotopic): 490.1675 | AlogP: 4.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -1.97 |
References
| 1. Dömling A, Antuch W, Beck B, Schauer-Vukasinović V.. (2008) Isosteric exchange of the acylsulfonamide moiety in Abbott's Bcl-XL protein interaction antagonist., 18 (14): [PMID:18583128] [10.1016/j.bmcl.2008.05.096] |
Source
Source(1):