| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA52658
Max Phase: Preclinical
Molecular Formula: C23H34N2O7
Molecular Weight: 450.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccc(N(C)C)nc2)[C@H](O)[C@@H]1O)[C@H](C)O
Standard InChI: InChI=1S/C23H34N2O7/c1-12(13(2)26)23-19(32-23)7-15-11-31-18(22(30)21(15)29)9-16(27)8-17(28)14-5-6-20(24-10-14)25(3)4/h5-6,10,12-13,15,18-19,21-23,26,29-30H,7-9,11H2,1-4H3/t12-,13-,15-,18-,19-,21+,22-,23-/m0/s1
Standard InChI Key: LHBFEGFMZYLNNO-DZGNYWRLSA-N
Associated Targets(Human)
Isoleucyl-tRNA synthetase 99 Activities
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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Mus musculus 284745 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: 450.53 | Molecular Weight (Monoisotopic): 450.2366 | AlogP: 0.59 | #Rotatable Bonds: 10 |
| Polar Surface Area: 132.72 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.27 | CX Basic pKa: 4.79 | CX LogP: 0.33 | CX LogD: 0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: 0.82 |
References
| 1. Bennett I, Broom NJ, Cassels R, Elder JS, Masson ND, O'Hanlon PJ.. (1999) Synthesis and antibacterial properties of beta-diketone acrylate bioisosteres of pseudomonic acid A., 9 (13): [PMID:10406653] [10.1016/s0960-894x(99)00296-6] |
Source
Source(1):