| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161574
Max Phase: Preclinical
Molecular Formula: C16H24N6O5
Molecular Weight: 380.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H24N6O5/c1-3-7(2)9(17)16(25)26-4-8-11(23)12(24)15(27-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,15,23-24H,3-4,17H2,1-2H3,(H2,18,19,20)/t7-,8+,9-,11+,12+,15+/m0/s1
Standard InChI Key: CAROJMQVDXUOOR-XATJSACLSA-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: 380.41 | Molecular Weight (Monoisotopic): 380.1808 | AlogP: -1.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 171.63 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 7.47 | CX LogP: -0.67 | CX LogD: -1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: 1.06 |
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):