| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089302
Max Phase: Preclinical
Molecular Formula: C39H45ClN4O4S
Molecular Weight: 701.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NS(=O)(=O)CC12CC3CC(C1)CC(NC(=O)C1CC1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
Standard InChI: InChI=1S/C39H45ClN4O4S/c40-33-11-7-29(8-12-33)35-4-2-1-3-32(35)24-43-15-17-44(18-16-43)34-13-9-31(10-14-34)37(46)42-49(47,48)26-38-20-27-19-28(21-38)23-39(22-27,25-38)41-36(45)30-5-6-30/h1-4,7-14,27-28,30H,5-6,15-26H2,(H,41,45)(H,42,46)
Standard InChI Key: OYGGOERWKSDPFT-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: 701.33 | Molecular Weight (Monoisotopic): 700.2850 | AlogP: 6.25 | #Rotatable Bonds: 10 |
| Polar Surface Area: 98.82 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 8.35 | CX LogP: 4.65 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.26 | Np Likeness Score: -1.17 |
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):