| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161545
Max Phase: Preclinical
Molecular Formula: C25H34N6O5
Molecular Weight: 498.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)OC[C@H]1O[C@@H](CCn2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C25H34N6O5/c1-3-15(2)19(26)25(34)35-12-18-22(33)21(32)17(36-18)9-10-31-14-30-20-23(28-13-29-24(20)31)27-11-16-7-5-4-6-8-16/h4-8,13-15,17-19,21-22,32-33H,3,9-12,26H2,1-2H3,(H,27,28,29)/t15-,17-,18+,19-,21-,22+/m0/s1
Standard InChI Key: ZDAKNWYTEBSGBW-QAOYVEDXSA-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: 498.58 | Molecular Weight (Monoisotopic): 498.2591 | AlogP: 1.23 | #Rotatable Bonds: 11 |
| Polar Surface Area: 157.64 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 7.47 | CX LogP: 1.15 | CX LogD: 0.81 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: 0.05 |
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):