| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1683807
Max Phase: Preclinical
Molecular Formula: C18H22N2O3S2
Molecular Weight: 378.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)c1cccs1
Standard InChI: InChI=1S/C18H22N2O3S2/c1-2-5-16(17-7-4-11-24-17)20-25(22,23)14-9-10-15-13(12-14)6-3-8-18(21)19-15/h4,7,9-12,16,20H,2-3,5-6,8H2,1H3,(H,19,21)
Standard InChI Key: CALAQNOVKMNMLR-UHFFFAOYSA-N
Associated Targets(non-human)
C3H 10T1/2 488 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: 378.52 | Molecular Weight (Monoisotopic): 378.1072 | AlogP: 3.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -1.75 |
References
| 1. Kim KY, Lee H, Yoo SE, Kim SH, Kang NS.. (2011) Discovery of new inhibitor for PDE3 by virtual screening., 21 (6): [PMID:21330134] [10.1016/j.bmcl.2011.01.120] |
Source
Source(1):