| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1683808
Max Phase: Preclinical
Molecular Formula: C18H19N3O5S
Molecular Weight: 389.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N/N=C2\CC(C)(C)Oc3ccc([N+](=O)[O-])cc32)cc1
Standard InChI: InChI=1S/C18H19N3O5S/c1-12-4-7-14(8-5-12)27(24,25)20-19-16-11-18(2,3)26-17-9-6-13(21(22)23)10-15(16)17/h4-10,20H,11H2,1-3H3/b19-16+
Standard InChI Key: RJAACRNKBHMRGF-KNTRCKAVSA-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: 389.43 | Molecular Weight (Monoisotopic): 389.1045 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.82 | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -0.90 |
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):