| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA311403
Max Phase: Preclinical
Molecular Formula: C20H32N4O8S
Molecular Weight: 488.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)OC)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
Standard InChI: InChI=1S/C20H32N4O8S/c1-5-11(2)6-16(26)23-33(30,31)10-17(27)22-20(19(29)32-4)14-9-24(3)8-13(18(21)28)12(14)7-15(20)25/h8,11-12,14-15,25H,5-7,9-10H2,1-4H3,(H2,21,28)(H,22,27)(H,23,26)/t11-,12-,14+,15-,20+/m0/s1
Standard InChI Key: CZYJMSQOUCYNFT-KZOCLIRJSA-N
Associated Targets(Human)
Leucyl-tRNA synthetase 173 Activities
Valyl-tRNA synthetase 2 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Isoleucyl-tRNA synthetase 49 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Isoleucyl-tRNA synthetase 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 488.56 | Molecular Weight (Monoisotopic): 488.1941 | AlogP: -1.79 | #Rotatable Bonds: 9 |
| Polar Surface Area: 185.20 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.97 | CX Basic pKa: 0.12 | CX LogP: -2.05 | CX LogD: -3.00 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: 0.28 |
References
| 1. Banwell MG, Crasto CF, Easton CJ, Forrest AK, Karoli T, March DR, Mensah L, Nairn MR, O'Hanlon PJ, Oldham MD, Yue W.. (2000) Analogues of SB-203207 as inhibitors of tRNA synthetases., 10 (20): [PMID:11055334] [10.1016/s0960-894x(00)00456-x] |
Source
Source(1):