| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2089303
Max Phase: Preclinical
Molecular Formula: C40H49ClN4O4S
Molecular Weight: 717.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)NC12CC3CC(CC(CS(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)cc4)(C3)C1)C2
Standard InChI: InChI=1S/C40H49ClN4O4S/c1-38(2,3)37(47)42-40-23-28-20-29(24-40)22-39(21-28,26-40)27-50(48,49)43-36(46)31-10-14-34(15-11-31)45-18-16-44(17-19-45)25-32-6-4-5-7-35(32)30-8-12-33(41)13-9-30/h4-15,28-29H,16-27H2,1-3H3,(H,42,47)(H,43,46)
Standard InChI Key: MTTVLIBAXHYXOO-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: 717.38 | Molecular Weight (Monoisotopic): 716.3163 | AlogP: 6.89 | #Rotatable Bonds: 9 |
| 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: 5.67 | CX LogD: 5.73 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.25 | Np Likeness Score: -1.07 |
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):