| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161580
Max Phase: Preclinical
Molecular Formula: C17H26N2O5
Molecular Weight: 338.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)[C@H](N)C(=O)OCCNC(=O)Cc1ccc(OC)c(O)c1
Standard InChI: InChI=1S/C17H26N2O5/c1-4-11(2)16(18)17(22)24-8-7-19-15(21)10-12-5-6-14(23-3)13(20)9-12/h5-6,9,11,16,20H,4,7-8,10,18H2,1-3H3,(H,19,21)/t11?,16-/m0/s1
Standard InChI Key: BACQCHPNIUECGD-NBFOKTCDSA-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: 338.40 | Molecular Weight (Monoisotopic): 338.1842 | AlogP: 0.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 7.47 | CX LogP: 1.29 | CX LogD: 0.96 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -0.13 |
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):