| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA269541
Max Phase: Preclinical
Molecular Formula: C28H30N4O2S
Molecular Weight: 486.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
Standard InChI: InChI=1S/C28H30N4O2S/c33-35(34,21-24-11-5-2-6-12-24)31-18-25-13-7-8-14-28(25)32(19-26-17-29-22-30-26)27(20-31)16-15-23-9-3-1-4-10-23/h1-14,17,22,27H,15-16,18-21H2,(H,29,30)
Standard InChI Key: KVWMHJWVMWYMFJ-UHFFFAOYSA-N
Associated Targets(non-human)
Mitochondrial complex V; ATP synthase 114 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: 486.64 | Molecular Weight (Monoisotopic): 486.2089 | AlogP: 4.76 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 6.25 | CX LogP: 4.65 | CX LogD: 4.63 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -0.81 |
References
| 1. Hamann LG, Ding CZ, Miller AV, Madsen CS, Wang P, Stein PD, Pudzianowski AT, Green DW, Monshizadegan H, Atwal KS.. (2004) Benzodiazepine-based selective inhibitors of mitochondrial F1F0 ATP hydrolase., 14 (4): [PMID:15013017] [10.1016/j.bmcl.2003.11.052] |
Source
Source(1):