| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089298
Max Phase: Preclinical
Molecular Formula: C36H42ClN3O3S
Molecular Weight: 632.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CC3CC(C1)CC(CS(=O)(=O)NC(=O)c1ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc1)(C3)C2
Standard InChI: InChI=1S/C36H42ClN3O3S/c1-35-19-26-18-27(20-35)22-36(21-26,24-35)25-44(42,43)38-34(41)29-8-12-32(13-9-29)40-16-14-39(15-17-40)23-30-4-2-3-5-33(30)28-6-10-31(37)11-7-28/h2-13,26-27H,14-25H2,1H3,(H,38,41)
Standard InChI Key: OMZSWZSOPZBRAU-UHFFFAOYSA-N
Associated Targets(Human)
Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer 28 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: 632.27 | Molecular Weight (Monoisotopic): 631.2635 | AlogP: 7.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.72 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 8.35 | CX LogP: 5.77 | CX LogD: 5.83 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.29 | Np Likeness Score: -0.96 |
References
| 1. Yusuff N, Doré M, Joud C, Visser M, Springer C, Xie X, Herlihy K, Porter D, Touré BB.. (2012) Lipophilic Isosteres of a π-π Stacking Interaction: New Inhibitors of the Bcl-2-Bak Protein-Protein Interaction., 3 (7): [PMID:24900514] [10.1021/ml300095a] |
Source
Source(1):