| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1789972
Max Phase: Preclinical
Molecular Formula: C15H23N7O6S
Molecular Weight: 429.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)O[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
Standard InChI: InChI=1S/C15H23N7O6S/c1-3-7(2)10(16)14(24)21-29(25,26)28-15-8(23)4-9(27-15)22-6-20-11-12(17)18-5-19-13(11)22/h5-10,15,23H,3-4,16H2,1-2H3,(H,21,24)(H2,17,18,19)/t7-,8-,9+,10-,15+/m0/s1
Standard InChI Key: XNWASJLYJDMXFC-NYDCOICWSA-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: 429.46 | Molecular Weight (Monoisotopic): 429.1431 | AlogP: -1.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 197.57 | Molecular Species: ACID | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.67 | CX Basic pKa: 6.88 | CX LogP: -1.39 | CX LogD: -1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: 0.41 |
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):