| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2062753
Max Phase: Preclinical
Molecular Formula: C18H22N2O2S2
Molecular Weight: 362.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)/C(=C/c2ccc(OCCCN(C)C)cc2)SC1=S
Standard InChI: InChI=1S/C18H22N2O2S2/c1-4-10-20-17(21)16(24-18(20)23)13-14-6-8-15(9-7-14)22-12-5-11-19(2)3/h4,6-9,13H,1,5,10-12H2,2-3H3/b16-13-
Standard InChI Key: XSXKOIMDNZRKRL-SSZFMOIBSA-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: 362.52 | Molecular Weight (Monoisotopic): 362.1123 | AlogP: 3.40 | #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: 3.62 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.31 | Np Likeness Score: -1.71 |
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):