| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161708
Max Phase: Preclinical
Molecular Formula: C15H23N7O5S
Molecular Weight: 413.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)O[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
Standard InChI: InChI=1S/C15H23N7O5S/c1-3-8(2)11(16)15(23)21-28(24,25)27-10-5-4-9(26-10)22-7-20-12-13(17)18-6-19-14(12)22/h6-11H,3-5,16H2,1-2H3,(H,21,23)(H2,17,18,19)/t8-,9+,10+,11-/m0/s1
Standard InChI Key: BXGMLWSUTLEEJH-ZDCRXTMVSA-N
Associated Targets(non-human)
Isoleucyl-tRNA synthetase 91 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: 413.46 | Molecular Weight (Monoisotopic): 413.1481 | AlogP: -0.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 177.34 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.66 | CX Basic pKa: 6.88 | CX LogP: -0.91 | CX LogD: -0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: 0.30 |
References
| 1. Kim SE, Kim SY, Kim S, Kang T, Lee J.. (2005) Deoxyribosyl analogues of methionyl and isoleucyl sulfamate adenylates as inhibitors of methionyl-tRNA and isoleucyl-tRNA synthetases., 15 (14): [PMID:15951176] [10.1016/j.bmcl.2005.05.035] |
Source
Source(1):