| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4447767
Max Phase: Preclinical
Molecular Formula: C29H33N5O3S
Molecular Weight: 531.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CSc2nnc(-c3ccc(OCC(=O)NCCN(C)C)cc3)n2Cc2ccccc2)cc1
Standard InChI: InChI=1S/C29H33N5O3S/c1-33(2)18-17-30-27(35)20-37-26-15-11-24(12-16-26)28-31-32-29(34(28)19-22-7-5-4-6-8-22)38-21-23-9-13-25(36-3)14-10-23/h4-16H,17-21H2,1-3H3,(H,30,35)
Standard InChI Key: DUOLXQQSSMDZCQ-UHFFFAOYSA-N
Associated Targets(Human)
PDE6D Tclin Phosphodiesterase 6D (241 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 531.68 | Molecular Weight (Monoisotopic): 531.2304 | AlogP: 4.35 | #Rotatable Bonds: 13 |
| Polar Surface Area: 81.51 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 4.40 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -1.93 |
References
| 1. Chen D, Chen Y, Lian F, Chen L, Li Y, Cao D, Wang X, Chen L, Li J, Meng T, Huang M, Geng M, Shen J, Zhang N, Xiong B.. (2019) Fragment-based drug discovery of triazole inhibitors to block PDEδ-RAS protein-protein interaction., 163 [PMID:30562696] [10.1016/j.ejmech.2018.12.018] |
Source
Source(1):