| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1683805
Max Phase: Preclinical
Molecular Formula: C12H13F3N2O3S
Molecular Weight: 322.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=NN(S(=O)(=O)c2ccc(C)cc2)C(O)(C(F)(F)F)C1
Standard InChI: InChI=1S/C12H13F3N2O3S/c1-8-3-5-10(6-4-8)21(19,20)17-11(18,12(13,14)15)7-9(2)16-17/h3-6,18H,7H2,1-2H3
Standard InChI Key: ZJRQKCXAEUXDPY-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: 322.31 | Molecular Weight (Monoisotopic): 322.0599 | AlogP: 2.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.97 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.62 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -1.10 |
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):