| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2062725
Max Phase: Preclinical
Molecular Formula: C22H24N2O2S2
Molecular Weight: 412.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCOc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1
Standard InChI: InChI=1S/C22H24N2O2S2/c1-23(2)13-6-14-26-19-11-9-17(10-12-19)15-20-21(25)24(22(27)28-20)16-18-7-4-3-5-8-18/h3-5,7-12,15H,6,13-14,16H2,1-2H3/b20-15-
Standard InChI Key: RVLONQCLKZONHP-HKWRFOASSA-N
Associated Targets(Human)
Dynamin-1 215 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: 412.58 | Molecular Weight (Monoisotopic): 412.1279 | AlogP: 4.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 32.78 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 4.61 | CX LogD: 2.76 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -1.61 |
References
| 1. Robertson MJ, Hadzic G, Ambrus J, Pomè DY, Hyde E, Whiting A, Mariana A, von Kleist L, Chau N, Haucke V, Robinson PJ, McCluskey A.. (2012) The Rhodadyns, a New Class of Small Molecule Inhibitors of Dynamin GTPase Activity., 3 (5): [PMID:24900478] [10.1021/ml200284s] |
Source
Source(1):