| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161562
Max Phase: Preclinical
Molecular Formula: C17H24N2O5
Molecular Weight: 336.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)[C@H](N)C(=O)OCC1CC(c2ccc(O)c(OC)c2)=NO1
Standard InChI: InChI=1S/C17H24N2O5/c1-4-10(2)16(18)17(21)23-9-12-8-13(19-24-12)11-5-6-14(20)15(7-11)22-3/h5-7,10,12,16,20H,4,8-9,18H2,1-3H3/t10?,12?,16-/m0/s1
Standard InChI Key: USBBEQUJNXRDOQ-MLHMAEKDSA-N
Associated Targets(Human)
Isoleucyl-tRNA synthetase 99 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: 336.39 | Molecular Weight (Monoisotopic): 336.1685 | AlogP: 1.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 7.47 | CX LogP: 2.06 | CX LogD: 1.84 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: 0.22 |
References
| 1. Lee J, Kang SU, Kim SY, Kim SE, Job YJ, Kim S.. (2001) Vanilloid and isovanilloid analogues as inhibitors of methionyl-tRNA and isoleucyl-tRNA synthetases., 11 (8): [PMID:11327601] [10.1016/s0960-894x(01)00096-8] |
Source
Source(1):