| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089297
Max Phase: Preclinical
Molecular Formula: C35H39BrClN3O3S
Molecular Weight: 697.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NS(=O)(=O)CC12CC3CC(CC(Br)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
Standard InChI: InChI=1S/C35H39BrClN3O3S/c36-35-20-25-17-26(21-35)19-34(18-25,23-35)24-44(42,43)38-33(41)28-7-11-31(12-8-28)40-15-13-39(14-16-40)22-29-3-1-2-4-32(29)27-5-9-30(37)10-6-27/h1-12,25-26H,13-24H2,(H,38,41)
Standard InChI Key: BGFFDPVFTDRFJU-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: 697.14 | Molecular Weight (Monoisotopic): 695.1584 | AlogP: 7.12 | #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: 5.70 | CX LogD: 5.76 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.25 | Np Likeness Score: -1.10 |
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):