| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4085817
Max Phase: Preclinical
Molecular Formula: C21H22IN5O2
Molecular Weight: 503.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2c(OCC3CCN(C(=O)c4cccc([125I])c4)CC3)cccc2n1
Standard InChI: InChI=1S/C21H22IN5O2/c22-15-4-1-3-14(11-15)20(28)27-9-7-13(8-10-27)12-29-17-6-2-5-16-18(17)19(23)26-21(24)25-16/h1-6,11,13H,7-10,12H2,(H4,23,24,25,26)/i22-2
Standard InChI Key: LWSXLHSNXPRZQS-ONBQKKEBSA-N
Associated Targets(Human)
Scavenger mRNA-decapping enzyme DcpS 115 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: 503.34 | Molecular Weight (Monoisotopic): 503.0818 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.63 | CX LogP: 3.38 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.36 |
References
| 1. (2009) Inhibition of DCPS, |
| 2. Calder AN, Androphy EJ, Hodgetts KJ.. (2016) Small Molecules in Development for the Treatment of Spinal Muscular Atrophy., 59 (22): [PMID:27490705] [10.1021/acs.jmedchem.6b00670] |
Source
Source(2):