| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089295
Max Phase: Preclinical
Molecular Formula: C41H51ClN4O5S
Molecular Weight: 747.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NS(=O)(=O)CC12CC3CC(C1)CC(OCCN1CCOCC1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
Standard InChI: InChI=1S/C41H51ClN4O5S/c42-36-9-5-33(6-10-36)38-4-2-1-3-35(38)28-45-13-15-46(16-14-45)37-11-7-34(8-12-37)39(47)43-52(48,49)30-40-24-31-23-32(25-40)27-41(26-31,29-40)51-22-19-44-17-20-50-21-18-44/h1-12,31-32H,13-30H2,(H,43,47)
Standard InChI Key: JUSSDUSHYLMUFB-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: 747.40 | Molecular Weight (Monoisotopic): 746.3269 | AlogP: 6.08 | #Rotatable Bonds: 12 |
| Polar Surface Area: 91.42 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 8.36 | CX LogP: 4.75 | CX LogD: 4.59 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.24 | Np Likeness Score: -1.08 |
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):