| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA305843
Max Phase: Preclinical
Molecular Formula: C25H40N4O9S
Molecular Weight: 572.68
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)O)[C@@H](OC(=O)C[C@@H](C)CC)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21
Standard InChI: InChI=1S/C25H40N4O9S/c1-6-14(3)8-20(30)28-39(36,37)13-21(31)27-25(24(34)35)18-12-29(5)11-17(23(26)33)16(18)10-19(25)38-22(32)9-15(4)7-2/h11,14-16,18-19H,6-10,12-13H2,1-5H3,(H2,26,33)(H,27,31)(H,28,30)(H,34,35)/t14-,15-,16-,18+,19-,25+/m0/s1
Standard InChI Key: VNKRWFAXEZJXPY-ZUYRXESISA-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 |
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Associated Targets(non-human)
Isoleucyl-tRNA synthetase 49 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Isoleucyl-tRNA synthetase 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 572.68 | Molecular Weight (Monoisotopic): 572.2516 | AlogP: 0.11 | #Rotatable Bonds: 13 |
| Polar Surface Area: 202.27 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.31 | CX Basic pKa: 0.66 | CX LogP: 0.12 | CX LogD: -4.22 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: 0.37 |
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):