| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1683806
Max Phase: Preclinical
Molecular Formula: C19H21N3O3S
Molecular Weight: 371.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)C(C)(C)C(=O)N2
Standard InChI: InChI=1S/C19H21N3O3S/c1-12-5-8-15(9-6-12)26(24,25)22-21-13(2)14-7-10-17-16(11-14)19(3,4)18(23)20-17/h5-11,22H,1-4H3,(H,20,23)/b21-13+
Standard InChI Key: XMRCFPLZZLTWKE-FYJGNVAPSA-N
Associated Targets(Human)
Phosphodiesterase 3B 312 Activities
Phosphodiesterase 3A 3309 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
C3H 10T1/2 488 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
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Properties
| Molecular Weight: 371.46 | Molecular Weight (Monoisotopic): 371.1304 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.82 | CX Basic pKa: 0.15 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -0.98 |
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):