| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA73465
Max Phase: Preclinical
Molecular Formula: C42H56N6O13S
Molecular Weight: 885.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)CC(=O)N[C@@]1(C(=O)OC)[C@@H](OC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21
Standard InChI: InChI=1S/C42H56N6O13S/c1-7-25(3)34(44-40(54)59-22-27-15-11-9-12-16-27)37(51)47-62(56,57)24-33(49)46-42(39(53)58-6)31-21-48(5)20-30(36(43)50)29(31)19-32(42)61-38(52)35(26(4)8-2)45-41(55)60-23-28-17-13-10-14-18-28/h9-18,20,25-26,29,31-32,34-35H,7-8,19,21-24H2,1-6H3,(H2,43,50)(H,44,54)(H,45,55)(H,46,49)(H,47,51)/t25-,26-,29-,31+,32-,34-,35-,42+/m0/s1
Standard InChI Key: BWRSLXFLEWGGSC-RGPTYRGYSA-N
Associated Targets(Human)
Leucyl-tRNA synthetase 173 Activities
Valyl-tRNA synthetase 2 11 Activities
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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: 885.01 | Molecular Weight (Monoisotopic): 884.3626 | AlogP: 2.01 | #Rotatable Bonds: 19 |
| Polar Surface Area: 267.93 | Molecular Species: ACID | HBA: 14 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 0.22 | CX LogP: 2.79 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 62 | QED Weighted: 0.10 | Np Likeness Score: 0.02 |
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):