| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA521253
Max Phase: Preclinical
Molecular Formula: C32H34N4O4
Molecular Weight: 538.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CC(=O)Nc1ccc(NC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1)C(=O)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C32H34N4O4/c1-35(31(38)26-9-7-25(8-10-26)24-5-3-2-4-6-24)20-30(37)33-27-11-12-28(29(16-27)36(39)40)34-32-17-21-13-22(18-32)15-23(14-21)19-32/h2-12,16,21-23,34H,13-15,17-20H2,1H3,(H,33,37)
Standard InChI Key: AOFRQEULWOEANT-UHFFFAOYSA-N
Associated Targets(Human)
Apoptosis regulator Bcl-W 121 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: 538.65 | Molecular Weight (Monoisotopic): 538.2580 | AlogP: 6.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.52 | CX Basic pKa: 1.98 | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -1.44 |
References
| 1. Dömling A, Antuch W, Beck B, Schauer-Vukasinović V.. (2008) Isosteric exchange of the acylsulfonamide moiety in Abbott's Bcl-XL protein interaction antagonist., 18 (14): [PMID:18583128] [10.1016/j.bmcl.2008.05.096] |
Source
Source(1):