| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089299
Max Phase: Preclinical
Molecular Formula: C41H44ClN3O3S
Molecular Weight: 694.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NS(=O)(=O)CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
Standard InChI: InChI=1S/C41H44ClN3O3S/c42-36-14-10-32(11-15-36)38-9-5-4-6-34(38)27-44-18-20-45(21-19-44)37-16-12-33(13-17-37)39(46)43-49(47,48)29-40-23-30-22-31(24-40)26-41(25-30,28-40)35-7-2-1-3-8-35/h1-17,30-31H,18-29H2,(H,43,46)
Standard InChI Key: IXESZSNJHRGKCC-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: 694.34 | Molecular Weight (Monoisotopic): 693.2792 | AlogP: 7.93 | #Rotatable Bonds: 9 |
| 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: 6.90 | CX LogD: 6.97 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.19 | Np Likeness Score: -0.95 |
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):