| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161544
Max Phase: Preclinical
Molecular Formula: C20H30N6O5
Molecular Weight: 434.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N(O)C[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H30N6O5/c1-3-12(2)16(21)20(29)25(30)11-15-18(28)17(27)14(31-15)9-10-26-23-19(22-24-26)13-7-5-4-6-8-13/h4-8,12,14-18,27-28,30H,3,9-11,21H2,1-2H3/t12-,14-,15+,16-,17-,18+/m0/s1
Standard InChI Key: QGQKSIGEHDBHND-ZPUCZNJJSA-N
Associated Targets(Human)
Isoleucyl-tRNA synthetase 99 Activities
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: 434.50 | Molecular Weight (Monoisotopic): 434.2278 | AlogP: -0.19 | #Rotatable Bonds: 9 |
| Polar Surface Area: 159.85 | Molecular Species: BASE | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.19 | CX Basic pKa: 8.97 | CX LogP: 0.03 | CX LogD: -0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: -0.43 |
References
| 1. Lee J, Kang SU, Kim SY, Kim SE, Kang MK, Jo YJ, Kim S.. (2001) Ester and hydroxamate analogues of methionyl and isoleucyl adenylates as inhibitors of methionyl-tRNA and isoleucyl-tRNA synthetases., 11 (8): [PMID:11327600] [10.1016/s0960-894x(01)00095-6] |
Source
Source(1):