| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3561513
Max Phase: Preclinical
Molecular Formula: C33H48N4O2
Molecular Weight: 532.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC1(C(=O)NC2CCCCC2)CCN(C)CC1)C(=O)NCC(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C33H48N4O2/c1-25(2)23-30(31(38)34-24-29(26-13-7-4-8-14-26)27-15-9-5-10-16-27)36-33(19-21-37(3)22-20-33)32(39)35-28-17-11-6-12-18-28/h4-5,7-10,13-16,25,28-30,36H,6,11-12,17-24H2,1-3H3,(H,34,38)(H,35,39)/t30-/m0/s1
Standard InChI Key: YVQSTNDLDJYQHG-PMERELPUSA-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: 532.77 | Molecular Weight (Monoisotopic): 532.3777 | AlogP: 4.85 | #Rotatable Bonds: 11 |
| Polar Surface Area: 73.47 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.56 | CX LogP: 4.99 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.39 | Np Likeness Score: -0.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):