| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA309004
Max Phase: Preclinical
Molecular Formula: C26H37N5O8S
Molecular Weight: 579.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)OCc2ccccc2)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
Standard InChI: InChI=1S/C26H37N5O8S/c1-4-15(2)22(27)24(35)30-40(37,38)14-21(33)29-26(25(36)39-13-16-8-6-5-7-9-16)19-12-31(3)11-18(23(28)34)17(19)10-20(26)32/h5-9,11,15,17,19-20,22,32H,4,10,12-14,27H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)/t15-,17-,19+,20-,22-,26+/m0/s1
Standard InChI Key: FTPGKWQMGNSPNL-IZNYGRHFSA-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 |
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Properties
| Molecular Weight: 579.68 | Molecular Weight (Monoisotopic): 579.2363 | AlogP: -1.28 | #Rotatable Bonds: 11 |
| Polar Surface Area: 211.22 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 6.95 | CX LogP: -2.12 | CX LogD: -2.15 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: 0.12 |
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):