| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3561794
Max Phase: Preclinical
Molecular Formula: C36H46N4O2
Molecular Weight: 566.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(N[C@@H](Cc2ccccc2)C(=O)NCC(c2ccccc2)c2ccccc2)(C(=O)NC2CCCCC2)CC1
Standard InChI: InChI=1S/C36H46N4O2/c1-40-24-22-36(23-25-40,35(42)38-31-20-12-5-13-21-31)39-33(26-28-14-6-2-7-15-28)34(41)37-27-32(29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-4,6-11,14-19,31-33,39H,5,12-13,20-27H2,1H3,(H,37,41)(H,38,42)/t33-/m0/s1
Standard InChI Key: PMSMKNLEQABZPX-XIFFEERXSA-N
Associated Targets(non-human)
RNA-editing ligase 1, mitochondrial 130 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: 566.79 | Molecular Weight (Monoisotopic): 566.3621 | AlogP: 5.05 | #Rotatable Bonds: 11 |
| Polar Surface Area: 73.47 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.50 | CX LogP: 5.39 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.30 | Np Likeness Score: -0.45 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):