| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA258476
Max Phase: Preclinical
Molecular Formula: C23H27N3O4
Molecular Weight: 409.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1
Standard InChI: InChI=1S/C23H27N3O4/c27-22(15-18-7-3-1-4-8-18)29-17-21-20(24-23(28)30-21)16-25-11-13-26(14-12-25)19-9-5-2-6-10-19/h1-10,20-21H,11-17H2,(H,24,28)/t20-,21-/m1/s1
Standard InChI Key: PEYFDUDIYDGOOB-NHCUHLMSSA-N
Associated Targets(non-human)
Guanyl-specific ribonuclease T1 24 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: 409.49 | Molecular Weight (Monoisotopic): 409.2002 | AlogP: 2.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.72 | CX Basic pKa: 7.36 | CX LogP: 3.10 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -0.36 |
References
| 1. Anupam R, Nayek A, Green NJ, Grundy FJ, Henkin TM, Means JA, Bergmeier SC, Hines JV.. (2008) 4,5-Disubstituted oxazolidinones: High affinity molecular effectors of RNA function., 18 (12): [PMID:18502126] [10.1016/j.bmcl.2008.05.015] |
| 2. Maciagiewicz I, Zhou S, Bergmeier SC, Hines JV.. (2011) Structure-activity studies of RNA-binding oxazolidinone derivatives., 21 (15): [PMID:21733684] [10.1016/j.bmcl.2011.05.130] |
| 3. Orac CM, Zhou S, Means JA, Boehm D, Bergmeier SC, Hines JV.. (2011) Synthesis and stereospecificity of 4,5-disubstituted oxazolidinone ligands binding to T-box riboswitch RNA., 54 (19): [PMID:21812425] [10.1021/jm2006904] |
| 4. Armstrong I,Aldhumani AH,Schopis JL,Fang F,Parsons E,Zeng C,Hossain MI,Bergmeier SC,Hines JV. (2020) RNA drug discovery: Conformational restriction enhances specific modulation of the T-box riboswitch function., 28 (20.0): [PMID:33069065] [10.1016/j.bmc.2020.115696] |
Source
Source(1):